ChemSpider 2D Image | 2-Methyl-2-propanyl N-(3-{[(3-{(2S)-2-cyclopentyl-2-[(tricyclo[4.3.1.0~3,8~]dec-3-ylcarbamoyl)amino]acetyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl)carbonyl]amino}-2-oxo-6-heptenoyl)-beta-alaninate | C40H61N5O7

2-Methyl-2-propanyl N-(3-{[(3-{(2S)-2-cyclopentyl-2-[(tricyclo[4.3.1.03,8]dec-3-ylcarbamoyl)amino]acetyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl)carbonyl]amino}-2-oxo-6-heptenoyl)-β-alaninate

  • Molecular FormulaC40H61N5O7
  • Average mass723.942 Da
  • Monoisotopic mass723.457092 Da
  • ChemSpider ID8322423

  • defined stereocentres - 1 of 9 defined stereocentres

More details:

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

2-Methyl-2-propanyl N-(3-{[(3-{(2S)-2-cyclopentyl-2-[(tricyclo[4.3.1.03,8]dec-3-ylcarbamoyl)amino]acetyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl)carbonyl]amino}-2-oxo-6-heptenoyl)-β-alaninate [ACD/IUPAC Name]
2-Methyl-2-propanyl-N-(3-{[(3-{(2S)-2-cyclopentyl-2-[(tricyclo[4.3.1.03,8]dec-3-ylcarbamoyl)amino]acetyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl)carbonyl]amino}-2-oxo-6-heptenoyl)-β-alaninat [German] [ACD/IUPAC Name]
N-(3-{[(3-{(2S)-2-Cyclopentyl-2-[(tricyclo[4.3.1.03,8]déc-3-ylcarbamoyl)amino]acétyl}-6,6-diméthyl-3-azabicyclo[3.1.0]hex-2-yl)carbonyl]amino}-2-oxo-6-heptenoyl)-β-alaninate de 2-méthyl-2-propany le [French] [ACD/IUPAC Name]
β-Alanine, N-[3-[[[3-[(2S)-2-cyclopentyl-2-[[[(octahydro-2,5-methano-7aH-inden-7a-yl)amino]carbonyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl]amino]-1,2-dioxo-6-hepten-1-yl]-, 1,1-dimethylethyl ester [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.575
Molar Refractivity: 195.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5086.09
ACD/KOC (pH 5.5): 15643.88
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5085.42
ACD/KOC (pH 7.4): 15641.80
Polar Surface Area: 163 Å2
Polarizability: 77.5±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 591.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement