ChemSpider 2D Image | 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2-YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE | C42H47N7O5S

2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2-YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE

  • Molecular FormulaC42H47N7O5S
  • Average mass761.932 Da
  • Monoisotopic mass761.335938 Da
  • ChemSpider ID393573

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,4S)-N-{(2R,3R)-5-[(1H-Benzimidazol-2-ylméthyl)amino]-3-hydroxy-5-oxo-1-phényl-2-pentanyl}-2-{(1R)-2-(benzylamino)-2-oxo-1-[(2-phénylacétyl)amino]éthyl}-5,5-diméthyl-1,3-thiazolidine-4-carboxamide (non-preferred name) [French] [ACD/IUPAC Name]
(2R,4S)-N-{(2R,3R)-5-[(1H-Benzimidazol-2-ylmethyl)amino]-3-hydroxy-5-oxo-1-phenyl-2-pentanyl}-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidin-4-carboxamid (non -preferred name) [German] [ACD/IUPAC Name]
(2R,4S)-N-{(2R,3R)-5-[(1H-Benzimidazol-2-ylmethyl)amino]-3-hydroxy-5-oxo-1-phenyl-2-pentanyl}-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (n on-preferred name) [ACD/IUPAC Name]
2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2-YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE
G37
gr137615
Gr137615 (See Remark 5).
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL443355/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1161.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 179.7±3.0 kJ/mol
Flash Point: 656.1±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 214.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 127.83
ACD/KOC (pH 5.5): 768.38
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.29
ACD/KOC (pH 7.4): 2820.86
Polar Surface Area: 203 Å2
Polarizability: 85.0±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 594.9±3.0 cm3

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