ChemSpider 2D Image | N~2~-Acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-L-isoleucinamide | C30H42N4O5S2

N2-Acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-L-isoleucinamide

  • Molecular FormulaC30H42N4O5S2
  • Average mass602.808 Da
  • Monoisotopic mass602.259644 Da
  • ChemSpider ID35034743

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

N2-Acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-L-isoleucinamid [German] [ACD/IUPAC Name]
N2-Acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-L-isoleucinamide [ACD/IUPAC Name]
N2-Acétyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-méthylbutyl]amino}-3-hydroxy-1-phényl-2-butanyl]-L-isoleucinamide [French] [ACD/IUPAC Name]
N2-Acetyl-N-[(2s,3r)-4-{(1,3-Benzothiazol-6-Ylsulfonyl)[(2s)-2-Methylbutyl]amino}-3-Hydroxy-1-Phenylbutan-2-Yl]-L-Isoleucinamide
Pentanamide, 2-(acetylamino)-N-[(1S,2R)-3-[(6-benzothiazolylsulfonyl)[(2S)-2-methylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-methyl-, (2S,3S)- [ACD/Index Name]
23X

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: 1.588
Molar Refractivity: 165.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2091.70
ACD/KOC (pH 5.5): 8287.23
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2091.70
ACD/KOC (pH 7.4): 8287.23
Polar Surface Area: 165 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 491.4±3.0 cm3

Click to predict properties on the Chemicalize site


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