ChemSpider 2D Image | (4R)-3-[2-Hydroxy-3-({N-[(5-isoquinolinyloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-N-(2-methyl-2-propanyl)-1,3-thiazolidine-4-carboxamide | C33H41N5O6S2

(4R)-3-[2-Hydroxy-3-({N-[(5-isoquinolinyloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-N-(2-methyl-2-propanyl)-1,3-thiazolidine-4-carboxamide

  • Molecular FormulaC33H41N5O6S2
  • Average mass667.839 Da
  • Monoisotopic mass667.249817 Da
  • ChemSpider ID332003
  • defined stereocentres - 2 of 4 defined stereocentres


More details:






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

(4R)-3-[2-Hydroxy-3-({N-[(5-isochinolinyloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-N-(2-methyl-2-propanyl)-1,3-thiazolidin-4-carboxamid [German] [ACD/IUPAC Name]
(4R)-3-[2-Hydroxy-3-({N-[(5-isoquinolinyloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-N-(2-methyl-2-propanyl)-1,3-thiazolidine-4-carboxamide [ACD/IUPAC Name]
(4R)-3-[2-Hydroxy-3-({N-[2-(5-isoquinoléinyloxy)acétyl]-S-méthyl-L-cystéinyl}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-[[(2R)-2-[[2-(5-isoquinolinyloxy)acetyl]amino]-3-(methylthio)-1-oxopropyl]amino]-1-oxo-4-phenylbutyl]-, (4R)- [ACD/Index Name]
14773-41-2 [RN]
3-(3,4-Dimethoxyphenyl)propionamide
4-Thiazolidinecarboxamide, N-(1,1-dimethylethyl)-3- [2-hydroxy-3-[[2-[[(5-isoquinolinyloxy)acetyl]amino]-3- (methylthio)-1-oxopropyl]amino]-1-oxo-4-phenylbutyl]-,[4R-[3[2S*, 3S*(R*)],4R*]]
4-Thiazolidinecarboxamide, N-(1,1-dimethylethyl)-3- [2-hydroxy-3-[[2-[[(5-isoquinolinyloxy)acetyl]amino]-3- (methylthio)-1-oxopropyl]amino]-1-oxo-4-phenylbutyl]-,[4R-[3[2S*,3S*(R*)],4R*]]

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

KNI 272 [DBID]
NCI60_018063 [DBID]
NSC651714 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1045.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.2±3.0 kJ/mol
Flash Point: 586.0±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 181.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 126.20
ACD/KOC (pH 5.5): 1038.10
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.14
ACD/KOC (pH 7.4): 1309.03
Polar Surface Area: 201 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 513.1±3.0 cm3

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