ChemSpider 2D Image | 5,6-Anhydro-1-cyclohexyl-1,2,4-trideoxy-5-(methylcarbamoyl)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-phenylalanyl-D-alanyl)amino]-D-xylo-hexitol | C31H48N4O7

5,6-Anhydro-1-cyclohexyl-1,2,4-trideoxy-5-(methylcarbamoyl)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-phenylalanyl-D-alanyl)amino]-D-xylo-hexitol

  • Molecular FormulaC31H48N4O7
  • Average mass588.735 Da
  • Monoisotopic mass588.352295 Da
  • ChemSpider ID62426459

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

5,6-Anhydro-1-cyclohexyl-1,2,4-trideoxy-5-(methylcarbamoyl)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-phenylalanyl-D-alanyl)amino]-D-xylo-hexitol [ACD/IUPAC Name]
5,6-Anhydro-1-cyclohexyl-1,2,4-tridesoxy-5-(methylcarbamoyl)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-phenylalanyl-D-alanyl)amino]-D-xylo-hexitol [German] [ACD/IUPAC Name]
5,6-Anhydro-1-cyclohexyl-1,2,4-tridésoxy-5-(méthylcarbamoyl)-2-[(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-D-phénylalanyl-D-alanyl)amino]-D-xylo-hexitol [French] [ACD/IUPAC Name]
D-xylo-Hexitol, 5,6-anhydro-1-cyclohexyl-1,2,4-trideoxy-2-[[N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanyl-D-alanyl]amino]-5-C-[(methylamino)carbonyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 872.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.9±3.0 kJ/mol
Flash Point: 481.6±34.3 °C
Index of Refraction: 1.540
Molar Refractivity: 157.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.53
ACD/KOC (pH 5.5): 1105.64
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.51
ACD/KOC (pH 7.4): 1105.50
Polar Surface Area: 158 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 501.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement