ChemSpider 2D Image | (~2~H_3_)Methyl {(2S)-1-[(2R)-2-{5-[4'-(2-{(2R)-1-[N-(methoxycarbonyl)-D-valyl]-2-pyrrolidinyl}-1H-imidazol-4-yl)-4-biphenylyl]-4H-imidazol-2-yl}-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}carbamate | C40H47D3N8O6

(2H3)Methyl {(2S)-1-[(2R)-2-{5-[4'-(2-{(2R)-1-[N-(methoxycarbonyl)-D-valyl]-2-pyrrolidinyl}-1H-imidazol-4-yl)-4-biphenylyl]-4H-imidazol-2-yl}-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}carbamate

  • Molecular FormulaC40H47D3N8O6
  • Average mass741.893 Da
  • Monoisotopic mass741.404175 Da
  • ChemSpider ID111312970

  • defined stereocentres - 4 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2H3)Methyl {(2S)-1-[(2R)-2-{5-[4'-(2-{(2R)-1-[N-(methoxycarbonyl)-D-valyl]-2-pyrrolidinyl}-1H-imidazol-4-yl)-4-biphenylyl]-4H-imidazol-2-yl}-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}carbamate [ACD/IUPAC Name]
(2H3)Methyl-{(2S)-1-[(2R)-2-{5-[4'-(2-{(2R)-1-[N-(methoxycarbonyl)-D-valyl]-2-pyrrolidinyl}-1H-imidazol-4-yl)-4-biphenylyl]-4H-imidazol-2-yl}-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}carbamat [German] [ACD/IUPAC Name]
{(2S)-1-[(2R)-2-{5-[4'-(2-{(2R)-1-[N-(Méthoxycarbonyl)-D-valyl]-2-pyrrolidinyl}-1H-imidazol-4-yl)-4-biphénylyl]-4H-imidazol-2-yl}-1-pyrrolidinyl]-3-méthyl-1-oxo-2-butanyl}carbamate de (2H3)méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[[(2R)-2-[5-[4'-[2-[(2R)-1-[(2R)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-1H-imidazol-4-yl][1,1'-biphenyl]-4-yl]-4H-imidazol-2-yl]-1-pyrrolidinyl]carbon ;yl]-2-methylpropyl]-, methyl-d3 ester [ACD/Index 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: 1.659
Molar Refractivity: 202.9±0.5 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 43.43
ACD/KOC (pH 5.5): 242.05
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 600.15
ACD/KOC (pH 7.4): 3344.50
Polar Surface Area: 171 Å2
Polarizability: 80.4±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 550.2±7.0 cm3

Click to predict properties on the Chemicalize site


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