ChemSpider 2D Image | N-[(2S,3R)-4-{[(2-Amino-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino}-3-hydroxy-1-phenyl-2-butanyl]-2-[4-(aminomethyl)-2,6-dimethylphenoxy]acetamide | C32H41N5O5S2

N-[(2S,3R)-4-{[(2-Amino-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino}-3-hydroxy-1-phenyl-2-butanyl]-2-[4-(aminomethyl)-2,6-dimethylphenoxy]acetamide

  • Molecular FormulaC32H41N5O5S2
  • Average mass639.828 Da
  • Monoisotopic mass639.254883 Da
  • ChemSpider ID4440424

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Acetamide, N-[(1S,2R)-3-[[(2-amino-6-benzothiazolyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-[4-(aminomethyl)-2,6-dimethylphenoxy]- [ACD/Index Name]
N-[(2S,3R)-4-{[(2-Amino-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino}-3-hydroxy-1-phenyl-2-butanyl]-2-[4-(aminomethyl)-2,6-dimethylphenoxy]acetamid [German] [ACD/IUPAC Name]
N-[(2S,3R)-4-{[(2-Amino-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino}-3-hydroxy-1-phenyl-2-butanyl]-2-[4-(aminomethyl)-2,6-dimethylphenoxy]acetamide [ACD/IUPAC Name]
N-[(2S,3R)-4-{[(2-Amino-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino}-3-hydroxy-1-phényl-2-butanyl]-2-[4-(aminométhyl)-2,6-diméthylphénoxy]acétamide [French] [ACD/IUPAC Name]

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

AIDS231464 [DBID]
AIDS-231464 [DBID]

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: 1.637
Molar Refractivity: 176.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.35
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 5.00
ACD/KOC (pH 7.4): 32.01
Polar Surface Area: 197 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 492.3±3.0 cm3

Click to predict properties on the Chemicalize site


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