ChemSpider 2D Image | Methyl {(2S,3R)-1-[(2S)-2-{6-[(5R)-1-{3,5-difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl}-5-(5-fluoro-2-{(2S)-1-[N-(methoxycarbonyl)-O-methyl-L-threonyl]-2-pyrrolidinyl}-1H-benzimidazol-6-yl)-2-p yrrolidinyl]-5-fluoro-1H-benzimidazol-2-yl}-1-pyrrolidinyl]-3-methoxy-1-oxo-2-butanyl}carbamate | C57H65F5N10O8

Methyl {(2S,3R)-1-[(2S)-2-{6-[(5R)-1-{3,5-difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl}-5-(5-fluoro-2-{(2S)-1-[N-(methoxycarbonyl)-O-methyl-L-threonyl]-2-pyrrolidinyl}-1H-benzimidazol-6-yl)-2-p yrrolidinyl]-5-fluoro-1H-benzimidazol-2-yl}-1-pyrrolidinyl]-3-methoxy-1-oxo-2-butanyl}carbamate

  • Molecular FormulaC57H65F5N10O8
  • Average mass1113.180 Da
  • Monoisotopic mass1112.490723 Da
  • ChemSpider ID114989906

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

{(2S,3R)-1-[(2S)-2-{6-[(5R)-1-{3,5-Difluoro-4-[4-(4-fluorophényl)-1-pipéridinyl]phényl}-5-(5-fluoro-2-{(2S)-1-[N-(méthoxycarbonyl)-O-méthyl-L-thréonyl]-2-pyrrolidinyl}-1H-benzimidazol-6-yl)-2-pyrrolid inyl]-5-fluoro-1H-benzimidazol-2-yl}-1-pyrrolidinyl]-3-méthoxy-1-oxo-2-butanyl}carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N'-[[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis[(5-fluoro-1H-benzimidazole-6,2-diyl)(2S)-2,1-pyrrolidinediyl[(1S)-1-[(1R)-1-methoxyethyl] -2-oxo-2,1-ethanediyl]]]bis-, dimethyl ester [ACD/Index Name]
Methyl {(2S,3R)-1-[(2S)-2-{6-[(5R)-1-{3,5-difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl}-5-(5-fluoro-2-{(2S)-1-[N-(methoxycarbonyl)-O-methyl-L-threonyl]-2-pyrrolidinyl}-1H-benzimidazol-6-yl)-2-p yrrolidinyl]-5-fluoro-1H-benzimidazol-2-yl}-1-pyrrolidinyl]-3-methoxy-1-oxo-2-butanyl}carbamate [ACD/IUPAC Name]
Methyl-{(2S,3R)-1-[(2S)-2-{6-[(5R)-1-{3,5-difluor-4-[4-(4-fluorphenyl)-1-piperidinyl]phenyl}-5-(5-fluor-2-{(2S)-1-[N-(methoxycarbonyl)-O-methyl-L-threonyl]-2-pyrrolidinyl}-1H-benzimidazol-6-yl)-2-pyrr olidinyl]-5-fluor-1H-benzimidazol-2-yl}-1-pyrrolidinyl]-3-methoxy-1-oxo-2-butanyl}carbamat [German] [ACD/IUPAC Name]

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: 1.614
Molar Refractivity: 284.5±0.3 cm3
#H bond acceptors: 18
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 8.71
ACD/LogD (pH 5.5): 6.80
ACD/BCF (pH 5.5): 50804.99
ACD/KOC (pH 5.5): 43387.29
ACD/LogD (pH 7.4): 7.72
ACD/BCF (pH 7.4): 424721.00
ACD/KOC (pH 7.4): 362710.25
Polar Surface Area: 200 Å2
Polarizability: 112.8±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 816.6±3.0 cm3

Click to predict properties on the Chemicalize site


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