ChemSpider 2D Image | Methyl [(2R)-1-{(2R)-2-[5-(4'-{2-[(2R)-1-{(2R)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]c arbamate | C40H50N8O6

Methyl [(2R)-1-{(2R)-2-[5-(4'-{2-[(2R)-1-{(2R)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]c arbamate

  • Molecular FormulaC40H50N8O6
  • Average mass738.875 Da
  • Monoisotopic mass738.385315 Da
  • ChemSpider ID65791847

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[(2R)-1-{(2R)-2-[5-(4'-{2-[(2R)-1-{(2R)-2-[(Méthoxycarbonyl)amino]-3-méthylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-4-biphénylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-méthyl-1-oxo-2-butanyl]carbamat e de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N'-[[1,1'-biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl(2R)-2,1-pyrrolidinediyl[(1R)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, dimethyl ester [ACD/Index Name]
Methyl [(2R)-1-{(2R)-2-[5-(4'-{2-[(2R)-1-{(2R)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]c arbamate [ACD/IUPAC Name]
Methyl-[(2R)-1-{(2R)-2-[5-(4'-{2-[(2R)-1-{(2R)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]c arbamat [German] [ACD/IUPAC Name]
1417333-58-4 [RN]
Daclatasvir [INN] [USAN] [Wiki]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BMS-790052 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 1071.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.4±3.0 kJ/mol
Flash Point: 601.7±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 200.8±0.3 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 74.01
ACD/KOC (pH 5.5): 318.06
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1458.03
ACD/KOC (pH 7.4): 6265.83
Polar Surface Area: 175 Å2
Polarizability: 79.6±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 591.1±3.0 cm3

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