ChemSpider 2D Image | methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate | C49H63N7O7

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

  • Molecular FormulaC49H63N7O7
  • Average mass862.067 Da
  • Monoisotopic mass861.478882 Da
  • ChemSpider ID25056633

  • 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)-4-Hydroxy-5-{[(2S)-2-(3-{[6-(2-hydroxy-2-propanyl)-2-pyridinyl]méthyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-diméthylbutanoyl]amino}-6-phényl-1-[4-(2-pyridinyl)phényl]-2-hexanyl }amino)-3,3-diméthyl-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-(1-hydroxy-1-methylethyl)-2-pyridinyl]methyl]-2-oxo-1H-imidazol-1-yl]-3,3-dimethyl-1-oxobutyl]amino]-3-hydroxy-5-phenyl-1-[[4-(2-py ridinyl)phenyl]methyl]pentyl]amino]carbonyl]-2,2-dimethylpropyl]-, methyl ester [ACD/Index Name]
methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate
Methyl [(2S)-1-({(2R,4S,5S)-4-hydroxy-5-{[(2S)-2-(3-{[6-(2-hydroxy-2-propanyl)-2-pyridinyl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-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)-4-hydroxy-5-{[(2S)-2-(3-{[6-(2-hydroxy-2-propanyl)-2-pyridinyl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-6-phenyl-1-[4-(2-pyridinyl)phenyl]-2- hexanyl}amino)-3,3-dimethyl-1-oxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
GGV

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: 241.5±0.3 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1822.39
ACD/KOC (pH 5.5): 6828.32
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2528.36
ACD/KOC (pH 7.4): 9473.54
Polar Surface Area: 186 Å2
Polarizability: 95.7±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 715.8±3.0 cm3

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