ChemSpider 2D Image | Methyl {(2S)-1-[(2S)-2-(5-{(6S)-10-[2-(1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-5-yl]-6-phenylindolo[1,2-c][1,3]benzoxazin-3-yl}-1H-imidazol-2-yl)-1-pyrrolidiny l]-3-methyl-1-oxo-2-butanyl}carbamate | C49H55N9O7

Methyl {(2S)-1-[(2S)-2-(5-{(6S)-10-[2-(1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-5-yl]-6-phenylindolo[1,2-c][1,3]benzoxazin-3-yl}-1H-imidazol-2-yl)-1-pyrrolidiny l]-3-methyl-1-oxo-2-butanyl}carbamate

  • Molecular FormulaC49H55N9O7
  • Average mass882.017 Da
  • Monoisotopic mass881.422424 Da
  • ChemSpider ID68004115

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

{(2S)-1-[(2S)-2-(5-{(6S)-10-[2-(1-{(2S)-2-[(Méthoxycarbonyl)amino]-3-méthylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-5-yl]-6-phénylindolo[1,2-c][1,3]benzoxazin-3-yl}-1H-imidazol-2-yl)-1-pyrrolidinyl]-3-mé thyl-1-oxo-2-butanyl}carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[[(2S)-2-[5-[(6S)-10-[2-[1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2 -yl]-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-, methyl ester [ACD/Index Name]
Methyl {(2S)-1-[(2S)-2-(5-{(6S)-10-[2-(1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-5-yl]-6-phenylindolo[1,2-c][1,3]benzoxazin-3-yl}-1H-imidazol-2-yl)-1-pyrrolidiny l]-3-methyl-1-oxo-2-butanyl}carbamate [ACD/IUPAC Name]
Methyl-{(2S)-1-[(2S)-2-(5-{(6S)-10-[2-(1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-5-yl]-6-phenylindolo[1,2-c][1,3]benzoxazin-3-yl}-1H-imidazol-2-yl)-1-pyrrolidiny l]-3-methyl-1-oxo-2-butanyl}carbamat [German] [ACD/IUPAC Name]
1370468-36-2 [RN]
Elbasvir [INN] [USAN] [Wiki]
methyl N-[(2S)-1-[(2S)-2-{5-[(9S)-14-(2-{1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0²,?.0¹¹,¹?]heptadeca-1(17),2,4,6,11,13,15-heptaen-5-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
N,N'-[[(6S)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diyl]bis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-carbamic acid, C,C'-dimethyl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.701
Molar Refractivity: 242.1±0.5 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 418.42
ACD/KOC (pH 5.5): 906.82
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15329.17
ACD/KOC (pH 7.4): 33221.92
Polar Surface Area: 189 Å2
Polarizability: 96.0±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 625.8±7.0 cm3

Click to predict properties on the Chemicalize site


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