ChemSpider 2D Image | N~2~-[(2S)-2-Amino-2-phenylacetyl]-N-{(2S,3S)-4-[(4R)-5,5-dimethyl-4-{[(2R)-3-methyl-2-butanyl]carbamoyl}-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenyl-2-butanyl}-3-methyl-L-valinamide | C35H51N5O5S

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

  • Molecular FormulaC35H51N5O5S
  • Average mass653.875 Da
  • Monoisotopic mass653.361084 Da
  • ChemSpider ID25056585

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4r)-3-[(2s,3s)-3-[[(2s)-2-[[(2s)-2-Azanyl-2-Phenyl-Ethanoyl]amino]-3,3-Dimethyl-Butanoyl]amino]-2-Hydroxy-4-Phenyl-Butanoyl]-5,5-Dimethyl-N-[(2r)-3-Methylbutan-2-Yl]-1,3-Thiazolidine-4-Carboxamide
4-Thiazolidinecarboxamide, 3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-1-oxobutyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-N-[(1R)-1,2-dimethylpropyl]-5,5-dimethyl-, (4R)- [ACD/Index Name]
N2-[(2S)-2-Amino-2-phenylacetyl]-N-{(2S,3S)-4-[(4R)-5,5-dimethyl-4-{[(2R)-3-methyl-2-butanyl]carbamoyl}-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenyl-2-butanyl}-3-methyl-L-valinamid [German] [ACD/IUPAC Name]
N2-[(2S)-2-Amino-2-phenylacetyl]-N-{(2S,3S)-4-[(4R)-5,5-dimethyl-4-{[(2R)-3-methyl-2-butanyl]carbamoyl}-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenyl-2-butanyl}-3-methyl-L-valinamide [ACD/IUPAC Name]
N2-[(2S)-2-Amino-2-phénylacétyl]-N-{(2S,3S)-4-[(4R)-5,5-diméthyl-4-{[(2R)-3-méthyl-2-butanyl]carbamoyl}-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phényl-2-butanyl}-3-méthyl-L-valinamide [French] [ACD/IUPAC Name]
E15

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

Density: 1.2±0.1 g/cm3
Boiling Point: 930.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.8±3.0 kJ/mol
Flash Point: 516.5±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 182.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 23.09
ACD/KOC (pH 5.5): 129.87
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 458.77
ACD/KOC (pH 7.4): 2580.49
Polar Surface Area: 179 Å2
Polarizability: 72.5±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 557.2±3.0 cm3

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