ChemSpider 2D Image | Methyl {(2S)-1-[(2S)-2-{6-[(1S,8R)-6-(4-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phenyl)tricyclo[6.2.1.0~2,7~]undeca-2,4,6-trien-3-yl]-1H-benzimid azol-2-yl}-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}carbamate | C49H58N8O6

Methyl {(2S)-1-[(2S)-2-{6-[(1S,8R)-6-(4-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phenyl)tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimid azol-2-yl}-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}carbamate

  • Molecular FormulaC49H58N8O6
  • Average mass855.035 Da
  • Monoisotopic mass854.447937 Da
  • ChemSpider ID129234782

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

{(2S)-1-[(2S)-2-{6-[(1S,8R)-6-(4-{2-[(2S)-1-{(2S)-2-[(Méthoxycarbonyl)amino]-3-méthylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phényl)tricyclo[6.2.1.02,7]undéca-2,4,6-trién-3-yl]-1H-benzimidazol-2- yl}-1-pyrrolidinyl]-3-méthyl-1-oxo-2-butanyl}carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-2-methyl-1-[[(2S)-2-[5-[4-[(1S,4R)-1,2,3,4-tetrahydro-8-[2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-1H-benzimidazol-6-yl]-1,4-methanonaphtha len-5-yl]phenyl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]propyl]-, methyl ester [ACD/Index Name]
Methyl {(2S)-1-[(2S)-2-{6-[(1S,8R)-6-(4-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phenyl)tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimid azol-2-yl}-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}carbamate [ACD/IUPAC Name]
Methyl-{(2S)-1-[(2S)-2-{6-[(1S,8R)-6-(4-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phenyl)tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimid azol-2-yl}-1-pyrrolidinyl]-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: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 238.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 19457.17
ACD/KOC (pH 5.5): 22292.43
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 151667.31
ACD/KOC (pH 7.4): 173767.97
Polar Surface Area: 175 Å2
Polarizability: 94.4±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 670.8±3.0 cm3

Click to predict properties on the Chemicalize site


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