ChemSpider 2D Image | N~2~-Acetyl-N-{(1s,2r)-3-[(1,3-Benzothiazol-6-Ylsulfonyl)(Pentyl)amino]-1-Benzyl-2-Hydroxypropyl}-L-Valinamide | C29H40N4O5S2

N2-Acetyl-N-{(1s,2r)-3-[(1,3-Benzothiazol-6-Ylsulfonyl)(Pentyl)amino]-1-Benzyl-2-Hydroxypropyl}-L-Valinamide

  • Molecular FormulaC29H40N4O5S2
  • Average mass588.782 Da
  • Monoisotopic mass588.244019 Da
  • ChemSpider ID24714817

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Butanamide, 2-(acetylamino)-N-[(1S,2R)-3-[(6-benzothiazolylsulfonyl)pentylamino]-2-hydroxy-1-(phenylmethyl)propyl]-3-methyl-, (2S)- [ACD/Index Name]
N2-Acetyl-N-{(1s,2r)-3-[(1,3-Benzothiazol-6-Ylsulfonyl)(Pentyl)amino]-1-Benzyl-2-Hydroxypropyl}-L-Valinamide
N2-Acetyl-N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(pentyl)amino]-3-hydroxy-1-phenyl-2-butanyl}-L-valinamid [German] [ACD/IUPAC Name]
N2-Acetyl-N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(pentyl)amino]-3-hydroxy-1-phenyl-2-butanyl}-L-valinamide [ACD/IUPAC Name]
N2-Acétyl-N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(pentyl)amino]-3-hydroxy-1-phényl-2-butanyl}-L-valinamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL514810/
MZ7

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 160.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3104.48
ACD/KOC (pH 5.5): 10994.11
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3104.48
ACD/KOC (pH 7.4): 10994.11
Polar Surface Area: 165 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 474.5±3.0 cm3

Click to predict properties on the Chemicalize site


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