ChemSpider 2D Image | Methyl N-[(2R)-2-({[(2R)-1-(3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidyl)-2-piperidinyl]carbonyl}amino)-4-phenylbutanoyl]-D-phenylalaninate | C38H50N6O7

Methyl N-[(2R)-2-({[(2R)-1-(3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidyl)-2-piperidinyl]carbonyl}amino)-4-phenylbutanoyl]-D-phenylalaninate

  • Molecular FormulaC38H50N6O7
  • Average mass702.840 Da
  • Monoisotopic mass702.374084 Da
  • ChemSpider ID10003276

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

D-Phenylalanine, N-[(2R)-2-[[[(2R)-1-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-methyl-1H-imidazol-5-yl)-1-oxopropyl]-2-piperidinyl]carbonyl]amino]-1-oxo-4-phenylbutyl]-, methyl ester [ACD/Index Name]
Methyl N-[(2R)-2-({[(2R)-1-(3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidyl)-2-piperidinyl]carbonyl}amino)-4-phenylbutanoyl]-D-phenylalaninate [ACD/IUPAC Name]
Methyl-N-[(2R)-2-({[(2R)-1-(3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidyl)-2-piperidinyl]carbonyl}amino)-4-phenylbutanoyl]-D-phenylalaninat [German] [ACD/IUPAC Name]
N-[(2R)-2-({[(2R)-1-(3-Méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-histidyl)-2-pipéridinyl]carbonyl}amino)-4-phénylbutanoyl]-D-phénylalaninate de méthyle [French] [ACD/IUPAC 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: 969.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.3±3.0 kJ/mol
Flash Point: 539.9±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 194.3±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 29.41
ACD/KOC (pH 5.5): 180.99
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 374.67
ACD/KOC (pH 7.4): 2305.57
Polar Surface Area: 161 Å2
Polarizability: 77.0±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 569.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement