Mrv1718003271815542D          

 55 59  0  0  0  0            999 V2000
    0.0000    1.3323    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7689   -1.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3582    1.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -3.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5893   -1.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -4.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -2.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -0.0659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2562    2.1165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1019    0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -2.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3198    3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -3.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    4.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -3.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    4.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -4.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    3.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185    3.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    5.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    4.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    3.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8502   -2.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -3.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  2  0  0  0  0
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  1 14  1  0  0  0  0
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  7 26  2  0  0  0  0
 14  8  1  6  0  0  0
  8 25  1  0  0  0  0
  8 51  1  0  0  0  0
  9 17  1  0  0  0  0
 20  9  1  6  0  0  0
  9 52  1  0  0  0  0
 10 30  1  0  0  0  0
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 10 53  1  0  0  0  0
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 23 32  2  0  0  0  0
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 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04318

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=O)[C@H](CC1=CN([H])C2=CC=CC=C12)N([H])C(=O)[C@H](CCCC1=CC=CC=C1)CP(O)(=O)[C@@H](CC1=CC=CC=C1)N([H])C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36+/m1/s1

> <INCHI_KEY>
YQEMFOGNUTYMTJ-JNBVYXHXSA-N

> <FORMULA>
C39H43N4O6P

> <MOLECULAR_WEIGHT>
694.7557

> <EXACT_MASS>
694.29202164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.49916367765115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl][(2S)-2-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3-phenylpropyl)ethyl]phosphinic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
5.792910817666666

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.766201599213776

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.542396324613109

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2003544472423284

> <JCHEM_POLAR_SURFACE_AREA>
163.60999999999999

> <JCHEM_REFRACTIVITY>
192.78729999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl((2S)-2-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3-phenylpropyl)ethyl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04318

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02827

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nα-[(2S)-2-{[(S)-[(1S)-1-{[(Benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]methyl}-5-phenylpentanoyl]-L-tryptophanamide

$$$$