ChemSpider 2D Image | N-[(2S,3S)-3-Hydroxy-4-{(4R)-4-[(2-methyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-4-oxo-1-phenyl-2-butanyl]-N~2~-{[(2-methyl-1,2-dihydro-5-isoquinolinyl)oxy]acetyl}-L-valinamide | C35H47N5O6S

N-[(2S,3S)-3-Hydroxy-4-{(4R)-4-[(2-methyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-4-oxo-1-phenyl-2-butanyl]-N2-{[(2-methyl-1,2-dihydro-5-isoquinolinyl)oxy]acetyl}-L-valinamide

  • Molecular FormulaC35H47N5O6S
  • Average mass665.843 Da
  • Monoisotopic mass665.324707 Da
  • ChemSpider ID9138608

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-Thiazolidinecarboxamide, 3-[(2S,3S)-3-[[(2S)-2-[[2-[(1,2-dihydro-2-methyl-5-isoquinolinyl)oxy]acetyl]amino]-3-methyl-1-oxobutyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-N-(1,1-dimethylethyl)-, (4R)- [ACD/Index Name]
N-[(2S,3S)-3-Hydroxy-4-{(4R)-4-[(2-methyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-4-oxo-1-phenyl-2-butanyl]-N2-{[(2-methyl-1,2-dihydro-5-isochinolinyl)oxy]acetyl}-L-valinamid [German] [ACD/IUPAC Name]
N-[(2S,3S)-3-Hydroxy-4-{(4R)-4-[(2-methyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-4-oxo-1-phenyl-2-butanyl]-N2-{[(2-methyl-1,2-dihydro-5-isoquinolinyl)oxy]acetyl}-L-valinamide [ACD/IUPAC Name]
N-[(2S,3S)-3-Hydroxy-4-{(4R)-4-[(2-méthyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-4-oxo-1-phényl-2-butanyl]-N2-{2-[(2-méthyl-1,2-dihydro-5-isoquinoléinyl)oxy]acétyl}-L-valinamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1006.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.9±3.0 kJ/mol
Flash Point: 562.7±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 182.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 146.17
ACD/KOC (pH 5.5): 919.01
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 401.66
ACD/KOC (pH 7.4): 2525.40
Polar Surface Area: 166 Å2
Polarizability: 72.4±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 539.9±3.0 cm3

Click to predict properties on the Chemicalize site


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