ChemSpider 2D Image | (2R,4S,5S)-N-Butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide | C25H49N3O4S

(2R,4S,5S)-N-Butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide

  • Molecular FormulaC25H49N3O4S
  • Average mass487.739 Da
  • Monoisotopic mass487.344391 Da
  • ChemSpider ID23336296

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,4S,5S)-N-Butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamid [German] [ACD/IUPAC Name]
(2R,4S,5S)-N-Butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide [ACD/IUPAC Name]
(2R,4S,5S)-N-Butyl-4-hydroxy-2,7-diméthyl-5-{[N-(4-méthylpentanoyl)-L-méthionyl]amino}octanamide [French] [ACD/IUPAC Name]
Octanamide, N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(4-methyl-1-oxopentyl)amino]-4-(methylthio)-1-oxobutyl]amino]-, (2R,4S,5S)- [ACD/Index Name]
(2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-((S)-2-(4-methylpentanamido)-4-(methylthio)butanamido)octanamide
AFJ
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL461606/
hydroxyethylene tripeptide inhibitor, 1

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

Density: 1.0±0.1 g/cm3
Boiling Point: 743.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.8±6.0 kJ/mol
Flash Point: 403.6±32.9 °C
Index of Refraction: 1.496
Molar Refractivity: 138.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 469.29
ACD/KOC (pH 5.5): 2843.29
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.29
ACD/KOC (pH 7.4): 2843.29
Polar Surface Area: 133 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 472.7±3.0 cm3

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