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

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

  • Molecular FormulaC38H53N5O6S
  • Average mass707.922 Da
  • Monoisotopic mass707.371643 Da
  • ChemSpider ID23328419

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-Thiazolidinecarboxamide, N-(cyclopropylmethyl)-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-1-oxo-2-[[(2S)-2-[(1-oxobutyl)amino]-2-phenylacetyl]amino]butyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-5,5-dimethyl-, ( 4R)- [ACD/Index Name]
N2-[(2S)-2-(Butyrylamino)-2-phenylacetyl]-N-[(2S,3S)-4-{(4R)-4-[(cyclopropylmethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenyl-2-butanyl]-3-methyl-L-valinamid [German] [ACD/IUPAC Name]
N2-[(2S)-2-(Butyrylamino)-2-phenylacetyl]-N-[(2S,3S)-4-{(4R)-4-[(cyclopropylmethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenyl-2-butanyl]-3-methyl-L-valinamide [ACD/IUPAC Name]
N2-[(2S)-2-(Butyrylamino)-2-phénylacétyl]-N-[(2S,3S)-4-{(4R)-4-[(cyclopropylméthyl)carbamoyl]-5,5-diméthyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phényl-2-butanyl]-3-méthyl-L-valinamide [French] [ACD/IUPAC Name]
(R)-N-Cyclopropylmethyl-3-{{(2S,3S)-3-{(2S)-2-[(2S)-2-butyrylamino-2-phenyl]acetylamino-3,3-dimethyl}butanoylamino-2-hydroxy-4-phenyl}}butanoyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
4-thiazolidinecarboxamide, N-(cyclopropylmethyl)-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-1-oxo-2-[[(2S)-2-[(1-oxobutyl)amino]-2-phenylacetyl]amino]butyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-5,5-dimethyl-, (4R)-
N2-[(2S)-2-(butanoylamino)-2-phenylacetyl]-N-[(2S,3S)-4-{(4R)-4-[(cyclopropylmethyl)carbamoyl]-5,5-dimethyl-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: 1028.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.5±3.0 kJ/mol
Flash Point: 576.0±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 194.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1053.51
ACD/KOC (pH 5.5): 5069.04
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1053.50
ACD/KOC (pH 7.4): 5069.00
Polar Surface Area: 182 Å2
Polarizability: 77.2±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 588.0±3.0 cm3

Click to predict properties on the Chemicalize site


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