ChemSpider 2D Image | (4R)-N-[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide | C37H44N4O6S2

(4R)-N-[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

  • Molecular FormulaC37H44N4O6S2
  • Average mass704.898 Da
  • Monoisotopic mass704.270203 Da
  • ChemSpider ID23285936

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4R)-N-[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-indén-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-méthyl-N-(2-phénylacétyl)-L-cystéinyl]amino}-4-phénylbutanoyl]-5,5-diméthyl-1,3-thiazolidine-4-carboxamide [French] [ACD/IUPAC Name]
(4R)-N-[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidin-4-carboxamid [German] [ACD/IUPAC Name]
(4R)-N-[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide [ACD/IUPAC Name]
4-thiazolidinecarboxamide, N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-(methylthio)-1-oxo-2-[(2-phenylacetyl)amino]propyl]amino]-1-oxo-4-phenylbutyl]-5,5-dimethyl-, (4R)-
4-Thiazolidinecarboxamide, N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-(methylthio)-1-oxo-2-[(2-phenylacetyl)amino]propyl]amino]-1-oxo-4-phenylbutyl]-5,5-dimethyl-, (4R)- [ACD/Index Name]
(R)-N-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-((2S,3S)-2-hydroxy-3-((R)-3-(methylthio)-2-(2-phenylacetamido)propanamido)-4-phenylbutanoyl)-5,5-dimethylthiazolidine-4-carboxamide
K95

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1056.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.1±3.0 kJ/mol
Flash Point: 592.8±34.3 °C
Index of Refraction: 1.669
Molar Refractivity: 194.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1418.63
ACD/KOC (pH 5.5): 6272.34
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1418.62
ACD/KOC (pH 7.4): 6272.28
Polar Surface Area: 199 Å2
Polarizability: 77.0±0.5 10-24cm3
Surface Tension: 70.1±5.0 dyne/cm
Molar Volume: 520.7±5.0 cm3

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