ChemSpider 2D Image | Methyl (4S)-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)-1-(2-pyrazinylcarbonyl)-L-prolyl-D-prolinate | C24H28N6O5S

Methyl (4S)-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)-1-(2-pyrazinylcarbonyl)-L-prolyl-D-prolinate

  • Molecular FormulaC24H28N6O5S
  • Average mass512.581 Da
  • Monoisotopic mass512.184204 Da
  • ChemSpider ID5471736

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4S)-4-({[3-(Méthylsulfanyl)phényl]carbamoyl}amino)-1-(2-pyrazinylcarbonyl)-L-prolyl-D-prolinate de méthyle [French] [ACD/IUPAC Name]
D-Proline, (4S)-4-[[[[3-(methylthio)phenyl]amino]carbonyl]amino]-1-(2-pyrazinylcarbonyl)-L-prolyl-, methyl ester [ACD/Index Name]
Methyl (4S)-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)-1-(2-pyrazinylcarbonyl)-L-prolyl-D-prolinate [ACD/IUPAC Name]
Methyl-(4S)-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)-1-(2-pyrazinylcarbonyl)-L-prolyl-D-prolinat [German] [ACD/IUPAC Name]

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

ZINC04200884 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 721.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.2±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.38
ACD/KOC (pH 5.5): 83.15
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.38
ACD/KOC (pH 7.4): 83.13
Polar Surface Area: 159 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 362.6±5.0 cm3

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