ChemSpider 2D Image | N-tert-butyl-3-[2-hydroxy-3-({N-[(isoquinolin-1-yloxy)acetyl]-N-(methylsulfanyl)-L-alanyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide | C33H41N5O6S2

N-tert-butyl-3-[2-hydroxy-3-({N-[(isoquinolin-1-yloxy)acetyl]-N-(methylsulfanyl)-L-alanyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

  • Molecular FormulaC33H41N5O6S2
  • Average mass667.839 Da
  • Monoisotopic mass667.249817 Da
  • ChemSpider ID23251756
  • defined stereocentres - 1 of 4 defined stereocentres


More details:






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

3-[2-Hydroxy-3-({N-[(1-isochinolinyloxy)acetyl]-N-(methylsulfanyl)-L-alanyl}amino)-4-phenylbutanoyl]-N-(2-methyl-2-propanyl)-1,3-thiazolidin-4-carboxamid [German] [ACD/IUPAC Name]
3-[2-Hydroxy-3-({N-[(1-isoquinolinyloxy)acetyl]-N-(methylsulfanyl)-L-alanyl}amino)-4-phenylbutanoyl]-N-(2-methyl-2-propanyl)-1,3-thiazolidine-4-carboxamide [ACD/IUPAC Name]
3-[2-Hydroxy-3-({N-[2-(1-isoquinoléinyloxy)acétyl]-N-(méthylsulfanyl)-L-alanyl}amino)-4-phénylbutanoyl]-N-(2-méthyl-2-propanyl)-1,3-thiazolidine-4-carboxamide [French] [ACD/IUPAC Name]
4-Thiazolidinecarboxamide, N-(1,1-dimethylethyl)-3-[2-hydroxy-3-[[(2S)-2-[[2-(1-isoquinolinyloxy)acetyl](methylthio)amino]-1-oxopropyl]amino]-1-oxo-4-phenylbutyl]- [ACD/Index Name]
N-tert-butyl-3-[2-hydroxy-3-({N-[(isoquinolin-1-yloxy)acetyl]-N-(methylsulfanyl)-L-alanyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
3-[2-Hydroxy-3-((S)-2-{[2-(isoquinolin-1-yloxy)-acetyl]-methylsulfanyl-amino}-propionylamino)-4-phenyl-butyryl]-thiazolidine-4-carboxylic acid tert-butylamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 182.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.99
ACD/KOC (pH 5.5): 1705.23
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.59
ACD/KOC (pH 7.4): 1709.69
Polar Surface Area: 192 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 511.5±3.0 cm3

Click to predict properties on the Chemicalize site






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