ChemSpider 2D Image | Methyl {(2S)-1-[(2S)-2-{4-[(6S)-10-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-2H-imidazol-4-yl}-6-phenylindolo[1,2-c][1,3]benzoxazin-3-yl]-4H-imidazol-2-yl}-1-pyrrol idinyl]-3-methyl-1-oxo-2-butanyl}carbamate | C49H55N9O7

Methyl {(2S)-1-[(2S)-2-{4-[(6S)-10-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-2H-imidazol-4-yl}-6-phenylindolo[1,2-c][1,3]benzoxazin-3-yl]-4H-imidazol-2-yl}-1-pyrrol idinyl]-3-methyl-1-oxo-2-butanyl}carbamate

  • Molecular FormulaC49H55N9O7
  • Average mass882.017 Da
  • Monoisotopic mass881.422424 Da
  • ChemSpider ID32689576

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

{(2S)-1-[(2S)-2-{4-[(6S)-10-{2-[(2S)-1-{(2S)-2-[(Méthoxycarbonyl)amino]-3-méthylbutanoyl}-2-pyrrolidinyl]-2H-imidazol-4-yl}-6-phénylindolo[1,2-c][1,3]benzoxazin-3-yl]-4H-imidazol-2-yl}-1-pyrrolidinyl] -3-méthyl-1-oxo-2-butanyl}carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[[(2S)-2-[4-[(6S)-10-[2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-2H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4H-imida zol-2-yl]-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-, methyl ester [ACD/Index Name]
Methyl {(2S)-1-[(2S)-2-{4-[(6S)-10-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-2H-imidazol-4-yl}-6-phenylindolo[1,2-c][1,3]benzoxazin-3-yl]-4H-imidazol-2-yl}-1-pyrrol idinyl]-3-methyl-1-oxo-2-butanyl}carbamate [ACD/IUPAC Name]
Methyl-{(2S)-1-[(2S)-2-{4-[(6S)-10-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-2H-imidazol-4-yl}-6-phenylindolo[1,2-c][1,3]benzoxazin-3-yl]-4H-imidazol-2-yl}-1-pyrrol idinyl]-3-methyl-1-oxo-2-butanyl}carbamat [German] [ACD/IUPAC Name]
1370468-36-2 [RN]
1444832-51-2 [RN]
Elbasvir [INN] [USAN] [Wiki]
MK-8742

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: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 722.71
ACD/KOC (pH 5.5): 2214.76
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4934.00
ACD/KOC (pH 7.4): 15120.41
Polar Surface Area: 181 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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