ChemSpider 2D Image | (3S)-5-(Benzylsulfanyl)-3-({2-[3-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-oxo-1(2H)-pyrazinyl]-3-(methylsulfanyl)propanoyl}amino)-4-oxopentanoic acid | C24H28N6O6S2

(3S)-5-(Benzylsulfanyl)-3-({2-[3-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-oxo-1(2H)-pyrazinyl]-3-(methylsulfanyl)propanoyl}amino)-4-oxopentanoic acid

  • Molecular FormulaC24H28N6O6S2
  • Average mass560.646 Da
  • Monoisotopic mass560.151184 Da
  • ChemSpider ID8135099

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(3S)-5-(Benzylsulfanyl)-3-({2-[3-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-oxo-1(2H)-pyrazinyl]-3-(methylsulfanyl)propanoyl}amino)-4-oxopentanoic acid [ACD/IUPAC Name]
(3S)-5-(Benzylsulfanyl)-3-({2-[3-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-oxo-1(2H)-pyrazinyl]-3-(methylsulfanyl)propanoyl}amino)-4-oxopentansäure [German] [ACD/IUPAC Name]
Acide (3S)-5-(benzylsulfanyl)-3-({2-[3-{[(4-méthyl-1,2,5-oxadiazol-3-yl)méthyl]amino}-2-oxo-1(2H)-pyrazinyl]-3-(méthylsulfanyl)propanoyl}amino)-4-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 3-[[2-[3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-oxo-1(2H)-pyrazinyl]-3-(methylthio)-1-oxopropyl]amino]-4-oxo-5-[(phenylmethyl)thio]-, (3S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 145.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.81
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 387.3±7.0 cm3

Click to predict properties on the Chemicalize site


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