ChemSpider 2D Image | methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate | C47H59N7O6

methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate

  • Molecular FormulaC47H59N7O6
  • Average mass818.015 Da
  • Monoisotopic mass817.452698 Da
  • ChemSpider ID25056634

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2S)-1-({(2R,4S,5S)-5-{[(2S)-3,3-Diméthyl-2-{3-[(6-méthyl-2-pyridinyl)méthyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-4-hydroxy-6-phényl-1-[4-(2-pyridinyl)phényl]-2-hexanyl}amino)-3,3-dimé thyl-1-oxo-2-butanyl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[[[(1R,3S,4S)-4-[[(2S)-2-[2,3-dihydro-3-[(6-methyl-2-pyridinyl)methyl]-2-oxo-1H-imidazol-1-yl]-3,3-dimethyl-1-oxobutyl]amino]-3-hydroxy-5-phenyl-1-[[4-(2-pyridinyl)phenyl]meth yl]pentyl]amino]carbonyl]-2,2-dimethylpropyl]-, methyl ester [ACD/Index Name]
methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate
Methyl [(2S)-1-({(2R,4S,5S)-5-{[(2S)-3,3-dimethyl-2-{3-[(6-methyl-2-pyridinyl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-4-hydroxy-6-phenyl-1-[4-(2-pyridinyl)phenyl]-2-hexanyl}amino)-3 ,3-dimethyl-1-oxo-2-butanyl]carbamate [ACD/IUPAC Name]
Methyl-[(2S)-1-({(2R,4S,5S)-5-{[(2S)-3,3-dimethyl-2-{3-[(6-methyl-2-pyridinyl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-4-hydroxy-6-phenyl-1-[4-(2-pyridinyl)phenyl]-2-hexanyl}amino)-3 ,3-dimethyl-1-oxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
GGX

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 231.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 3215.80
ACD/KOC (pH 5.5): 8456.06
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8660.17
ACD/KOC (pH 7.4): 22772.23
Polar Surface Area: 166 Å2
Polarizability: 91.6±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 684.3±3.0 cm3

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