Mrv1909 12171921492D          

 54 59  0  0  0  0            999 V2000
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    2.3255   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6006   -0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8864    0.0664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8886    1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
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 51 50  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11929

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C[C@@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCC1=C3CN(CC3=CC=C1)C(=O)O2)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1CC)C(=O)NS(=O)(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1

> <INCHI_KEY>
KUQWGLQLLVFLSM-ONAXAZCASA-N

> <FORMULA>
C38H55N5O9S

> <MOLECULAR_WEIGHT>
757.936

> <EXACT_MASS>
757.372049073

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994219906052288

> <JCHEM_AVERAGE_POLARIZABILITY>
81.92896010946339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.1^{4,7}.0^{6,11}]heptacosa-6(11),7,9-triene-24-carboxamide

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
4.149758145666666

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.856925659620467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.772991985546862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.457557219066919

> <JCHEM_POLAR_SURFACE_AREA>
180.51999999999998

> <JCHEM_REFRACTIVITY>
194.20990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}succinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11929

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vaniprevir

> <SYNONYMS>
Vaniprevir; Vaniprévir; Vaniprevirum

> <INTERNATIONAL_BRANDS>
Vanihep

> <SALTS>
Vaniprevir potassium

$$$$