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

Methyl [(2S)-1-{(2S)-2-[5-(3-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-1-phenylindolo[1,2-c][1,3]benzoxazin-10-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 ID128439345

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(2S)-1-{(2S)-2-[5-(3-{2-[(2S)-1-{(2S)-2-[(Méthoxycarbonyl)amino]-3-méthylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-1-phénylindolo[1,2-c][1,3]benzoxazin-10-yl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-mé thyl-1-oxo-2-butanyl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N'-[(1-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-, dimethyl ester [ACD/Index Name]
Methyl [(2S)-1-{(2S)-2-[5-(3-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-1-phenylindolo[1,2-c][1,3]benzoxazin-10-yl)-1H-imidazol-2-yl]-1-pyrrolidiny l}-3-methyl-1-oxo-2-butanyl]carbamate [ACD/IUPAC Name]
Methyl-[(2S)-1-{(2S)-2-[5-(3-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-1-phenylindolo[1,2-c][1,3]benzoxazin-10-yl)-1H-imidazol-2-yl]-1-pyrrolidiny l}-3-methyl-1-oxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4465391/

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: 7.21
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 843.36
ACD/KOC (pH 5.5): 1653.50
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 21913.08
ACD/KOC (pH 7.4): 42962.93
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

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