ChemSpider 2D Image | (3S)-3-({2-[5-(2-Methyl-2-propanyl)-2-oxo-3-{[2-(2-thienyl)ethyl]amino}-1(2H)-pyrazinyl]butanoyl}amino)-4-oxo-7-phenylheptanoic acid | C31H40N4O5S

(3S)-3-({2-[5-(2-Methyl-2-propanyl)-2-oxo-3-{[2-(2-thienyl)ethyl]amino}-1(2H)-pyrazinyl]butanoyl}amino)-4-oxo-7-phenylheptanoic acid

  • Molecular FormulaC31H40N4O5S
  • Average mass580.738 Da
  • Monoisotopic mass580.271912 Da
  • ChemSpider ID30787644

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(3S)-3-({2-[5-(2-Methyl-2-propanyl)-2-oxo-3-{[2-(2-thienyl)ethyl]amino}-1(2H)-pyrazinyl]butanoyl}amino)-4-oxo-7-phenylheptanoic acid [ACD/IUPAC Name]
(3S)-3-({2-[5-(2-Methyl-2-propanyl)-2-oxo-3-{[2-(2-thienyl)ethyl]amino}-1(2H)-pyrazinyl]butanoyl}amino)-4-oxo-7-phenylheptansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-({2-[5-(2-méthyl-2-propanyl)-2-oxo-3-{[2-(2-thiényl)éthyl]amino}-1(2H)-pyrazinyl]butanoyl}amino)-4-oxo-7-phénylheptanoïque [French] [ACD/IUPAC Name]
Benzeneheptanoic acid, β-[[2-[5-(1,1-dimethylethyl)-2-oxo-3-[[2-(2-thienyl)ethyl]amino]-1(2H)-pyrazinyl]-1-oxobutyl]amino]-γ-oxo-, (βS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL392245/

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: 1.604
Molar Refractivity: 162.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 48.46
ACD/KOC (pH 5.5): 228.44
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.94
Polar Surface Area: 156 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 472.9±7.0 cm3

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