ChemSpider 2D Image | Methyl [(2S)-1-{(1R,3R,4S)-3-[6-(9,9-difluoro-7-{2-[(6S)-5-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-5-azaspiro[2.4]hept-6-yl]-1H-imidazol-5-yl}-9H-fluoren-2-yl)-1H-benzimidazol-2-yl]-2-azabi cyclo[2.2.1]hept-2-yl}-3-methyl-1-oxo-2-butanyl]carbamate | C49H54F2N8O6

Methyl [(2S)-1-{(1R,3R,4S)-3-[6-(9,9-difluoro-7-{2-[(6S)-5-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-5-azaspiro[2.4]hept-6-yl]-1H-imidazol-5-yl}-9H-fluoren-2-yl)-1H-benzimidazol-2-yl]-2-azabi cyclo[2.2.1]hept-2-yl}-3-methyl-1-oxo-2-butanyl]carbamate

  • Molecular FormulaC49H54F2N8O6
  • Average mass889.000 Da
  • Monoisotopic mass888.413452 Da
  • ChemSpider ID107447958

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[(2S)-1-{(1R,3R,4S)-3-[6-(9,9-Difluoro-7-{2-[(6S)-5-{(2S)-2-[(méthoxycarbonyl)amino]-3-méthylbutanoyl}-5-azaspiro[2.4]hept-6-yl]-1H-imidazol-5-yl}-9H-fluorén-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2 .2.1]hept-2-yl}-3-méthyl-1-oxo-2-butanyl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3R,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-6-yl]-9H-fluoren-2-yl]-1H-imid azol-2-yl]-5-azaspiro[2.4]hept-5-yl]carbonyl]-2-methylpropyl]-, methyl ester [ACD/Index Name]
Methyl [(2S)-1-{(1R,3R,4S)-3-[6-(9,9-difluoro-7-{2-[(6S)-5-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-5-azaspiro[2.4]hept-6-yl]-1H-imidazol-5-yl}-9H-fluoren-2-yl)-1H-benzimidazol-2-yl]-2-azabi cyclo[2.2.1]hept-2-yl}-3-methyl-1-oxo-2-butanyl]carbamate [ACD/IUPAC Name]
Methyl-[(2S)-1-{(1R,3R,4S)-3-[6-(9,9-difluor-7-{2-[(6S)-5-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-5-azaspiro[2.4]hept-6-yl]-1H-imidazol-5-yl}-9H-fluoren-2-yl)-1H-benzimidazol-2-yl]-2-azabic yclo[2.2.1]hept-2-yl}-3-methyl-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: 1.677
Molar Refractivity: 235.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 20554.92
ACD/KOC (pH 5.5): 34776.47
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 41175.58
ACD/KOC (pH 7.4): 69664.09
Polar Surface Area: 175 Å2
Polarizability: 93.5±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 625.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement