3D structure for [1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester (DB01871)

5289424
  -OEChem-10051719433D

62 64  0     1  0  0  0  0  0999 V2000
   -0.5310    0.6054    1.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927    0.4809   -1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -0.9930   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768    1.7557    0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821   -0.5508   -1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    0.2724   -0.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -1.3858    0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    1.5389   -0.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4612   -1.4560    0.2384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2226    2.6070   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -2.5529    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -0.0918    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    3.2387   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    1.2745   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -2.9823    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    2.0802    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    2.6883   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    4.3728    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -4.0247   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -2.3366    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.9393   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    3.2722   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    4.9567    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -4.4212   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -2.7332    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    4.4064    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -3.7754   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.5564   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642   -0.6784   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3919    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911   -1.8622   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528    0.2785    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488   -1.9754    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -0.9050    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    1.8594    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -1.6493   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    2.1851   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    3.4015   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -2.2295    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -3.4347    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -0.3638   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.6323    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455    1.8492    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    3.1453    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    1.8147   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    4.8090    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -4.5338   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -1.5267    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.8443   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    5.8393    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -5.2321   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7346   -2.2299    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    4.8608    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -4.0838   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -1.1704   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    0.4857   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807    2.2908    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    1.3183    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873   -2.7038   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    1.1116    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147   -2.8972   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587   -0.9934    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  4 57  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 18 23  2  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
 20 48  1  0  0  0  0
 22 26  2  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 34  2  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01871

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1

> <INCHI_KEY>
OACUXIVGLLCILS-ZEQRLZLVSA-N

> <FORMULA>
C27H28N2O5

> <MOLECULAR_WEIGHT>
460.5216

> <EXACT_MASS>
460.199822016

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3388814155315512e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
48.97327255833997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.872410756333333

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.515354798310284

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.53580750411405

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3124798843799916

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
127.96600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester (DB01871)

Structure for [1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester (DB01871)