ChemSpider 2D Image | Methyl {(2R)-1-[(2S)-2-{5-[(6S)-10-{2-[(2S)-1-{(2R)-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-pyrrol idinyl]-3-methyl-1-oxo-2-butanyl}carbamate | C49H55N9O7

Methyl {(2R)-1-[(2S)-2-{5-[(6S)-10-{2-[(2S)-1-{(2R)-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-pyrrol idinyl]-3-methyl-1-oxo-2-butanyl}carbamate

  • Molecular FormulaC49H55N9O7
  • Average mass882.017 Da
  • Monoisotopic mass881.422424 Da
  • ChemSpider ID58121699

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

{(2R)-1-[(2S)-2-{5-[(6S)-10-{2-[(2S)-1-{(2R)-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-méthyl-1-oxo-2-butanyl}carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, 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[(1R)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, dimethyl ester [ACD/Index Name]
Methyl {(2R)-1-[(2S)-2-{5-[(6S)-10-{2-[(2S)-1-{(2R)-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-pyrrol idinyl]-3-methyl-1-oxo-2-butanyl}carbamate [ACD/IUPAC Name]
Methyl-{(2R)-1-[(2S)-2-{5-[(6S)-10-{2-[(2S)-1-{(2R)-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-pyrrol idinyl]-3-methyl-1-oxo-2-butanyl}carbamat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3341813/

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

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