ChemSpider 2D Image | N~2~-[(2S)-2-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 | C34H49N5O5S

N2-[(2S)-2-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 FormulaC34H49N5O5S
  • Average mass639.848 Da
  • Monoisotopic mass639.345459 Da
  • ChemSpider ID23328357

  • defined stereocentres - 5 of 5 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-(2-Methylpropyl)-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]-5,5-dimethyl-N-(2-methylpropyl)-, (4R)- [ACD/Index Name]
N2-[(2S)-2-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-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-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]
(4R)-3-[(2S,3S)-3-[(2S)-2-[(2S)-2-amino-2-phenylacetamido]-3,3-dimethylbutanamido]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
(R)-3-((2S,3S)-3-((S)-2-((S)-2-amino-2-phenylacetamido)-3,3-dimethylbutanamido)-2-hydroxy-4-phenylbutanoyl)-N-isobutyl-5,5-dimethylthiazolidine-4-carboxamide
CHEMBL499979
E14
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499979/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 930.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.9±3.0 kJ/mol
Flash Point: 516.8±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 178.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 12.21
ACD/KOC (pH 5.5): 82.32
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 242.65
ACD/KOC (pH 7.4): 1635.71
Polar Surface Area: 179 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 540.3±3.0 cm3

Click to predict properties on the Chemicalize site


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