Mrv1718003261816362D          

 44 45  0  0  0  0            999 V2000
   -4.3049   -0.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4659    1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2362   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6217   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941    0.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    0.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -1.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  2  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 23  2  0  0  0  0
  5 32  1  0  0  0  0
  5 39  1  0  0  0  0
  6 31  2  0  0  0  0
  7 32  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 41  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 42  1  0  0  0  0
 19 10  1  1  0  0  0
 10 23  1  0  0  0  0
 10 43  1  0  0  0  0
 21 11  1  6  0  0  0
 11 31  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 33 38  2  0  0  0  0
 34 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04692

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](C(C)C)C(=O)N([H])[C@H](C(=O)N([H])C(C[C@@H]1CCN([H])C1=O)\C=C\C(=O)OCC)C1=CC=CC=C1)C(=O)OC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/b14-13+/t20-,21?,23-,24-/m0/s1

> <INCHI_KEY>
NUDVEHBHDBJSMD-XBEUYHOESA-N

> <FORMULA>
C29H42N4O7

> <MOLECULAR_WEIGHT>
558.6664

> <EXACT_MASS>
558.305349718

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.810857730359295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E)-4-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]-2-phenylacetamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.4917956210000014

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.441616590984715

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.998573832140849

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3495050902549854

> <JCHEM_POLAR_SURFACE_AREA>
151.93

> <JCHEM_REFRACTIVITY>
149.0132

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E)-4-[(2S)-2-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanamido]-2-phenylacetamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl (2E)-4-({(2S)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl)amino]-2-phenylacetyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate

$$$$