ChemSpider 2D Image | N-(3,5-Dimethylbenzoyl)-N-methyl-4-(1,2-oxazol-5-yl)-D-phenylalanyl-N-(butylsulfonyl)-L-tryptophanamide | C37H41N5O6S

N-(3,5-Dimethylbenzoyl)-N-methyl-4-(1,2-oxazol-5-yl)-D-phenylalanyl-N-(butylsulfonyl)-L-tryptophanamide

  • Molecular FormulaC37H41N5O6S
  • Average mass683.816 Da
  • Monoisotopic mass683.277771 Da
  • ChemSpider ID23163355

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Tryptophanamide, N-(3,5-dimethylbenzoyl)-4-(5-isoxazolyl)-N-methyl-D-phenylalanyl-N-(butylsulfonyl)- [ACD/Index Name]
N-(3,5-Dimethylbenzoyl)-N-methyl-4-(1,2-oxazol-5-yl)-D-phenylalanyl-N-(butylsulfonyl)-L-tryptophanamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethylbenzoyl)-N-methyl-4-(1,2-oxazol-5-yl)-D-phenylalanyl-N-(butylsulfonyl)-L-tryptophanamide [ACD/IUPAC Name]
N-(3,5-Diméthylbenzoyl)-N-méthyl-4-(1,2-oxazol-5-yl)-D-phénylalanyl-N-(butylsulfonyl)-L-tryptophaneamide [French] [ACD/IUPAC Name]
CHEMBL306950
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL306950/
N-[(R)-1-[(S)-2-(Butane-1-sulfonylamino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 187.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 86.39
ACD/KOC (pH 5.5): 324.60
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 26.00
ACD/KOC (pH 7.4): 97.68
Polar Surface Area: 163 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 534.6±3.0 cm3

Click to predict properties on the Chemicalize site


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