ChemSpider 2D Image | 4-(Benzyloxy)-N-[(2S,3S)-4-([3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]{2-[(5S)-hexahydro-1,3-benzodioxol-5-yl]ethyl}amino)-3-hydroxy-1-phenyl-2-butanyl]-3,5-dimethoxybenzenecarboximidic aci d | C46H51N3O10

4-(Benzyloxy)-N-[(2S,3S)-4-([3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]{2-[(5S)-hexahydro-1,3-benzodioxol-5-yl]ethyl}amino)-3-hydroxy-1-phenyl-2-butanyl]-3,5-dimethoxybenzenecarboximidic aci d

  • Molecular FormulaC46H51N3O10
  • Average mass805.911 Da
  • Monoisotopic mass805.357422 Da
  • ChemSpider ID64873364

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

4-(Benzyloxy)-N-[(2S,3S)-4-([3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]{2-[(5S)-hexahydro-1,3-benzodioxol-5-yl]ethyl}amino)-3-hydroxy-1-phenyl-2-butanyl]-3,5-dimethoxybenzenecarboximidic aci d [ACD/IUPAC Name]
4-(Benzyloxy)-N-[(2S,3S)-4-([3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]{2-[(5S)-hexahydro-1,3-benzodioxol-5-yl]ethyl}amino)-3-hydroxy-1-phenyl-2-butanyl]-3,5-dimethoxybenzolcarboximidsäure [German] [ACD/IUPAC Name]
Acide 4-(benzyloxy)-N-[(2S,3S)-4-([3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]{2-[(5S)-hexahydro-1,3-benzodioxol-5-yl]éthyl}amino)-3-hydroxy-1-phényl-2-butanyl]-3,5-diméthoxybenzènecarboximid ique [French] [ACD/IUPAC Name]
Benzenecarboximidic acid, N-[(1S,2S)-3-[[3-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1-oxopropyl][2-[(5S)-hexahydro-1,3-benzodioxol-5-yl]ethyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-3,5-dimethoxy-4-( phenylmethoxy)- [ACD/Index Name]
N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BENZAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 953.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.5±3.0 kJ/mol
Flash Point: 530.7±37.1 °C
Index of Refraction: 1.630
Molar Refractivity: 218.5±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 5309.73
ACD/KOC (pH 5.5): 8651.66
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 5301.56
ACD/KOC (pH 7.4): 8638.34
Polar Surface Area: 157 Å2
Polarizability: 86.6±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 614.5±7.0 cm3

Click to predict properties on the Chemicalize site


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