3D structure for 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide (DB02628)

4369343
  -OEChem-10051719593D

70 72  0     1  0  0  0  0  0999 V2000
    0.8487   -1.1446   -0.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    1.5749   -1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049    0.9599    0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    1.1326    0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725    0.6402    0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -0.7991    0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497   -0.8526    2.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    1.2421    0.7340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2843    2.6060    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    2.4139    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    3.4283    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -0.0385   -0.9099 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0059   -0.5451   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -0.0817   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    0.4866   -0.6259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3945    1.1733   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    1.7914   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769   -0.6986   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3533    1.9711    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759   -0.4661   -2.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -2.0233   -2.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.2618   -3.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    0.8357    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751   -0.5304    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -1.9982   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -0.2321    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4841   -1.6620    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -1.2634    1.7797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8151   -3.1133    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044   -2.9452    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -1.3607    3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765   -0.7630    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    0.4207    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    2.5140    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    3.0665    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235    2.6520   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    2.3552    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    4.2807    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555    3.8125   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    0.9734   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    0.2933   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2793    1.7724   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    2.6546   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.3888    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829    2.9305    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618    1.9977    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.5621   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -1.0966   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -0.7981   -3.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -2.4408   -3.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -2.1557   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -2.6572   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    1.3221   -3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.0989   -4.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.1892   -3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -1.7785    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7587    0.8805    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1967    0.9838    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -2.1466   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4200   -1.5467    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512   -2.2486    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -4.1119   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606   -3.8125    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -2.0974    3.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.3961    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.6639    2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067   -1.5349    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    0.0721    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363   -0.5944    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3118   -1.6933    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 26  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 44  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 56  1  0  0  0  0
  7 28  1  0  0  0  0
  7 32  1  0  0  0  0
  7 67  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  1  0  0  0  0
 25 59  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 60  1  0  0  0  0
 28 31  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02628

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JUJIMRZGUBTJRV-NASSWSRMSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](C)(NC)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]1([H])CCCC2=C1C=CC=C2)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1

> <INCHI_KEY>
JUJIMRZGUBTJRV-NASSWSRMSA-N

> <FORMULA>
C25H38N4O3

> <MOLECULAR_WEIGHT>
442.5942

> <EXACT_MASS>
442.294391102

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9756405902118719

> <JCHEM_AVERAGE_POLARIZABILITY>
49.186889443852955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.4489922089999996

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.752220395987216

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.525129310936554

> <JCHEM_PKA_STRONGEST_BASIC>
8.602681073770505

> <JCHEM_POLAR_SURFACE_AREA>
90.54

> <JCHEM_REFRACTIVITY>
124.46279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide (DB02628)

Structure for 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide (DB02628)