ChemSpider 2D Image | (4S)-1-[(1-Methyl-1H-pyrrol-2-yl)carbonyl]-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)-L-prolyl-L-leucinamide | C25H34N6O4S

(4S)-1-[(1-Methyl-1H-pyrrol-2-yl)carbonyl]-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)-L-prolyl-L-leucinamide

  • Molecular FormulaC25H34N6O4S
  • Average mass514.640 Da
  • Monoisotopic mass514.236206 Da
  • ChemSpider ID5471758

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4S)-1-[(1-Methyl-1H-pyrrol-2-yl)carbonyl]-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)-L-prolyl-L-leucinamid [German] [ACD/IUPAC Name]
(4S)-1-[(1-Methyl-1H-pyrrol-2-yl)carbonyl]-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)-L-prolyl-L-leucinamide [ACD/IUPAC Name]
(4S)-1-[(1-Méthyl-1H-pyrrol-2-yl)carbonyl]-4-({[3-(méthylsulfanyl)phényl]carbamoyl}amino)-L-prolyl-L-leucinamide [French] [ACD/IUPAC Name]
L-Leucinamide, (4S)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-[[[[3-(methylthio)phenyl]amino]carbonyl]amino]-L-prolyl- [ACD/Index Name]

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

ZINC04200928 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 780.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 426.0±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 139.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.84
ACD/KOC (pH 5.5): 151.82
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.84
ACD/KOC (pH 7.4): 151.82
Polar Surface Area: 164 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 381.6±7.0 cm3

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