3D structure for [1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester (DB02128)

5289091
  -OEChem-12161919053D

64 66  0     1  0  0  0  0  0999 V2000
   -1.1157    0.0587   -1.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    2.0037   -1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218    0.9048   -3.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.5036   -0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -0.4704    1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    0.7111   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    0.9038   -0.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267   -1.5006   -0.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.0612   -0.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4151   -0.4180    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    1.5747   -0.1996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6380   -1.1998    1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961    2.9808   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    0.7098   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241    0.7809   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -2.5523    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    3.9984    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762    0.0203   -2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -2.6808    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -3.6751    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    4.7059    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    4.2313   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -0.0621    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -3.9321    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -4.9263    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    5.6462    1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    5.1716    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -5.0547    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    5.8791    1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -1.5135    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.8836   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964   -2.9050   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -1.2180    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -3.2250   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1244   -2.4993   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -0.9607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948    0.5026    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997   -0.9918    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    1.6232    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -1.3336    2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -0.6125    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    1.3414    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    2.9749   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    3.3157   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    1.1131   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558   -0.5109   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609   -0.6877   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.8204    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -3.5875    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    4.5312    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    3.6871   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -4.0322    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -5.8004    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    6.1964    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    5.3530    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -6.0290    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    6.6110    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3761    0.3671   -3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -1.1360    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -2.3951    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -3.4560   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -0.4105    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509   -4.0168   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859   -2.7098   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 58  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 42  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 45  1  0  0  0  0
  8 33  1  0  0  0  0
  8 35  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 24  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  2  0  0  0  0
 20 49  1  0  0  0  0
 21 26  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  2  0  0  0  0
 22 51  1  0  0  0  0
 24 28  2  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  2  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 35  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02128

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@@H](CC1=CC=CC=C1)C(=O)N([H])[C@@H](CCC1=CC=CC=C1)C(=O)CO)C(=O)OCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1

> <INCHI_KEY>
QCUBCTPTNWPFBC-ZEQRLZLVSA-N

> <FORMULA>
C27H29N3O5

> <MOLECULAR_WEIGHT>
475.5363

> <EXACT_MASS>
475.210721053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00524788484006165

> <JCHEM_AVERAGE_POLARIZABILITY>
50.02593991566367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(pyridin-3-yl)methyl N-[(1S)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
3.0993069943333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.387216410763374

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.41782471430882

> <JCHEM_PKA_STRONGEST_BASIC>
4.722634640636851

> <JCHEM_POLAR_SURFACE_AREA>
117.62000000000002

> <JCHEM_REFRACTIVITY>
130.41010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <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 [1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester (DB02128)

Structure for [1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester (DB02128)