ChemSpider 2D Image | N-{(1s,2s)-1-Benzyl-3-[(4r)-5,5-Dimethyl-4-{[(1r)-1,2,2-Trimethylpropyl]carbamoyl}-1,3-Thiazolidin-3-Yl]-2-Hydroxy-3-Oxopropyl}-3-Methyl-N~2~-{(2s)-2-[(Morpholin-4-Ylacetyl)amino]-2-Phenylacetyl}-L-Valinamide | C42H62N6O7S

N-{(1s,2s)-1-Benzyl-3-[(4r)-5,5-Dimethyl-4-{[(1r)-1,2,2-Trimethylpropyl]carbamoyl}-1,3-Thiazolidin-3-Yl]-2-Hydroxy-3-Oxopropyl}-3-Methyl-N2-{(2s)-2-[(Morpholin-4-Ylacetyl)amino]-2-Phenylacetyl}-L-Valinamide

  • Molecular FormulaC42H62N6O7S
  • Average mass795.043 Da
  • Monoisotopic mass794.440063 Da
  • ChemSpider ID25056586

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

4-Morpholineacetamide, N-[(1S)-2-[[(1S)-1-[[[(1S,2S)-3-[(4R)-5,5-dimethyl-4-[[[(1R)-1,2,2-trimethylpropyl]amino]carbonyl]-3-thiazolidinyl]-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]amino]carbonyl]-2,2-di methylpropyl]amino]-2-oxo-1-phenylethyl]- [ACD/Index Name]
N-{(1s,2s)-1-Benzyl-3-[(4r)-5,5-Dimethyl-4-{[(1r)-1,2,2-Trimethylpropyl]carbamoyl}-1,3-Thiazolidin-3-Yl]-2-Hydroxy-3-Oxopropyl}-3-Methyl-N2-{(2s)-2-[(Morpholin-4-Ylacetyl)amino]-2-Phenylacetyl}-L-Valinamide
N-{(2S,3S)-4-[(4R)-4-{[(2R)-3,3-Diméthyl-2-butanyl]carbamoyl}-5,5-diméthyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phényl-2-butanyl}-3-méthyl-N2-[(2S)-2-{[2-(4-morpholinyl)acétyl]amino}-2-phénylacét yl]-L-valinamide [French] [ACD/IUPAC Name]
N-{(2S,3S)-4-[(4R)-4-{[(2R)-3,3-Dimethyl-2-butanyl]carbamoyl}-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenyl-2-butanyl}-3-methyl-N2-{(2S)-2-[(4-morpholinylacetyl)amino]-2-phenylacetyl}- L-valinamid [German] [ACD/IUPAC Name]
N-{(2S,3S)-4-[(4R)-4-{[(2R)-3,3-Dimethyl-2-butanyl]carbamoyl}-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenyl-2-butanyl}-3-methyl-N2-{(2S)-2-[(4-morpholinylacetyl)amino]-2-phenylacetyl}- L-valinamide [ACD/IUPAC Name]
E17

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1050.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 161.0±3.0 kJ/mol
Flash Point: 588.9±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 218.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 509.77
ACD/KOC (pH 5.5): 2745.20
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 705.33
ACD/KOC (pH 7.4): 3798.38
Polar Surface Area: 195 Å2
Polarizability: 86.6±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 673.3±3.0 cm3

Click to predict properties on the Chemicalize site


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