3D structure for (2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate (DB07592)

10062713
  -OEChem-10051721053D

49 49  0     1  0  0  0  0  0999 V2000
   -0.6213   -1.4607    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -0.9251   -1.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   -2.2897   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -1.1833    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -1.4786    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5331   -2.9069    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -0.4269    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -3.9745   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -3.2705    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    0.2560    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -0.9137   -0.4414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5421    0.9772    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.5678    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    2.7206    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -1.1663   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    1.7517    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    1.4983   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -2.2158   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    4.0309    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    3.0473    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    2.7939   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    3.5683   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -1.2481   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274   -2.9264   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -0.4539    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -0.6403    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -4.0693   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -3.7272   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -4.9531   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -3.1991    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652   -4.2992    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -2.6270    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    0.3886   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    0.0234    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -0.7065   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    1.8019   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    1.4622    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -1.4237    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    2.8338    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    2.4990    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    1.3574    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757    0.9038   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -3.1414   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842    4.8471    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    3.9740    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    4.2810   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    3.6520    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444    3.1995   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    4.5772   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 18  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07592

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1

> <INCHI_KEY>
ZLZXUNHJWVLGTE-DLBZAZTESA-N

> <FORMULA>
C18H27NO3

> <MOLECULAR_WEIGHT>
305.4119

> <EXACT_MASS>
305.199093735

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.393940581402768e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
34.787240857106035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.429674465333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.034038446202487

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.076512724299898

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3483871022888465

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
87.14730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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 (2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate (DB07592)

Structure for (2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate (DB07592)