ChemSpider 2D Image | IRL-3630 | C31H40N4O6S

IRL-3630

  • Molecular FormulaC31H40N4O6S
  • Average mass596.737 Da
  • Monoisotopic mass596.266846 Da
  • ChemSpider ID32701335

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

173189-01-0 [RN]
IRL-3630
L-Valinamide, N-(3,5-dimethylbenzoyl)-4-(5-isoxazolyl)-N-methyl-D-phenylalanyl-N2-(butylsulfonyl)- [ACD/Index Name]
N-(3,5-Dimethylbenzoyl)-N-methyl-4-(1,2-oxazol-5-yl)-D-phenylalanyl-N2-(butylsulfonyl)-L-valinamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethylbenzoyl)-N-methyl-4-(1,2-oxazol-5-yl)-D-phenylalanyl-N2-(butylsulfonyl)-L-valinamide [ACD/IUPAC Name]
N-(3,5-Diméthylbenzoyl)-N-méthyl-4-(1,2-oxazol-5-yl)-D-phénylalanyl-N2-(butylsulfonyl)-L-valinamide [French] [ACD/IUPAC Name]
VUN0H9V085
UNII:VUN0H9V085
UNII-VUN0H9V085

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

Density: 1.2±0.1 g/cm3
Boiling Point: 820.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.2±3.0 kJ/mol
Flash Point: 450.0±37.1 °C
Index of Refraction: 1.574
Molar Refractivity: 161.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 457.00
ACD/KOC (pH 5.5): 2789.80
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 457.00
ACD/KOC (pH 7.4): 2789.80
Polar Surface Area: 152 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 488.2±3.0 cm3

Click to predict properties on the Chemicalize site


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