ChemSpider 2D Image | Methyl {(1R)-2-[(2S)-2-{5-[6-(4-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phenyl)thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl]- 2-oxo-1-phenylethyl}carbamate | C47H48N8O6S2

Methyl {(1R)-2-[(2S)-2-{5-[6-(4-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phenyl)thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl]- 2-oxo-1-phenylethyl}carbamate

  • Molecular FormulaC47H48N8O6S2
  • Average mass885.064 Da
  • Monoisotopic mass884.313843 Da
  • ChemSpider ID58121636

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

{(1R)-2-[(2S)-2-{5-[6-(4-{2-[(2S)-1-{(2S)-2-[(Méthoxycarbonyl)amino]-3-méthylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phényl)thiéno[3,2-b]thiophén-3-yl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl]-2-oxo-1 -phényléthyl}carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thien-3-yl]-1H-benzimidazol-2-yl]-1-pyrr olidinyl]-2-oxo-1-phenylethyl]-, methyl ester [ACD/Index Name]
Methyl {(1R)-2-[(2S)-2-{5-[6-(4-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phenyl)thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl]- 2-oxo-1-phenylethyl}carbamate [ACD/IUPAC Name]
Methyl-{(1R)-2-[(2S)-2-{5-[6-(4-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phenyl)thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl]- 2-oxo-1-phenylethyl}carbamat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3341807/

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: 1.675
Molar Refractivity: 243.9±0.3 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 10.30
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 32814.45
ACD/KOC (pH 5.5): 31709.56
ACD/LogD (pH 7.4): 7.48
ACD/BCF (pH 7.4): 278804.72
ACD/KOC (pH 7.4): 269417.41
Polar Surface Area: 231 Å2
Polarizability: 96.7±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 649.5±3.0 cm3

Click to predict properties on the Chemicalize site


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