ChemSpider 2D Image | N~2~-{(2S)-2-[(Cyclopropylcarbonyl)amino]-2-phenylacetyl}-N-{(2S,3S)-3-hydroxy-4-[(4R)-4-(isobutylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-4-oxo-1-phenyl-2-butanyl}-3-methyl-L-valinamide | C38H53N5O6S

N2-{(2S)-2-[(Cyclopropylcarbonyl)amino]-2-phenylacetyl}-N-{(2S,3S)-3-hydroxy-4-[(4R)-4-(isobutylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-4-oxo-1-phenyl-2-butanyl}-3-methyl-L-valinamide

  • Molecular FormulaC38H53N5O6S
  • Average mass707.922 Da
  • Monoisotopic mass707.371643 Da
  • ChemSpider ID23328426

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-Thiazolidinecarboxamide, 3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-[(cyclopropylcarbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-1-oxobutyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylpropy l)-, (4R)- [ACD/Index Name]
N2-{(2S)-2-[(Cyclopropylcarbonyl)amino]-2-phenylacetyl}-N-{(2S,3S)-3-hydroxy-4-[(4R)-4-(isobutylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-4-oxo-1-phenyl-2-butanyl}-3-methyl-L-valinamid [German] [ACD/IUPAC Name]
N2-{(2S)-2-[(Cyclopropylcarbonyl)amino]-2-phenylacetyl}-N-{(2S,3S)-3-hydroxy-4-[(4R)-4-(isobutylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-4-oxo-1-phenyl-2-butanyl}-3-methyl-L-valinamide [ACD/IUPAC Name]
N2-{(2S)-2-[(Cyclopropylcarbonyl)amino]-2-phénylacétyl}-N-{(2S,3S)-3-hydroxy-4-[(4R)-4-(isobutylcarbamoyl)-5,5-diméthyl-1,3-thiazolidin-3-yl]-4-oxo-1-phényl-2-butanyl}-3-méthyl-L-valinamide [French] [ACD/IUPAC Name]
(R)-3-((2S,3S)-3-((S)-2-((S)-2-(cyclopropanecarboxamido)-2-phenylacetamido)-3,3-dimethylbutanamido)-2-hydroxy-4-phenylbutanoyl)-N-isobutyl-5,5-dimethylthiazolidine-4-carboxamide
4-thiazolidinecarboxamide, 3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-[(cyclopropylcarbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-1-oxobutyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylpropyl)-, (4R)-
CHEMBL501813
N2-{(2S)-2-[(cyclopropylcarbonyl)amino]-2-phenylacetyl}-N-[(2S,3S)-4-{(4R)-5,5-dimethyl-4-[(2-methylpropyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-L-valinamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1024.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.9±3.0 kJ/mol
Flash Point: 573.6±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 194.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 968.80
ACD/KOC (pH 5.5): 4773.85
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 968.79
ACD/KOC (pH 7.4): 4773.82
Polar Surface Area: 182 Å2
Polarizability: 77.2±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 584.9±3.0 cm3

Click to predict properties on the Chemicalize site


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