ChemSpider 2D Image | (4R)-3-[(2S,3S)-3-{[(2,6-Difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide | C33H35F2N3O6S

(4R)-3-[(2S,3S)-3-{[(2,6-Difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

  • Molecular FormulaC33H35F2N3O6S
  • Average mass639.709 Da
  • Monoisotopic mass639.221436 Da
  • ChemSpider ID24713447

  • 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-{[(2,6-Difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide [ACD/IUPAC Name]
(4R)-3-[(2S,3S)-3-{[(2,6-Difluorphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidin-4-carboxamid [German] [ACD/IUPAC Name]
(4R)-3-[(2S,3S)-3-{[2-(2,6-Difluorophénoxy)acétyl]amino}-2-hydroxy-4-phénylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]-5,5-diméthyl-1,3-thiazolidine-4-carboxamide [French] [ACD/IUPAC Name]
4-Thiazolidinecarboxamide, 3-[(2S,3S)-3-[[2-(2,6-difluorophenoxy)acetyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5,5-dimethyl-, (4R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509191/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 947.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.4±3.0 kJ/mol
Flash Point: 526.8±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 166.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 737.22
ACD/KOC (pH 5.5): 3928.50
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 737.21
ACD/KOC (pH 7.4): 3928.46
Polar Surface Area: 154 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 452.8±5.0 cm3

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