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Search term: XXHMBXNVVGDXGP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Nalpha-{[trans-4-Ethoxy-1-(sulfanylmethyl)cyclohexyl]carbonyl}-N-(4-methoxyphenyl)-L-phenylalaninamide | C26H34N2O4S

Nα-{[trans-4-Ethoxy-1-(sulfanylmethyl)cyclohexyl]carbonyl}-N-(4-methoxyphenyl)-L-phenylalaninamide

  • Molecular FormulaC26H34N2O4S
  • Average mass470.624 Da
  • Monoisotopic mass470.223938 Da
  • ChemSpider ID23153626

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzenepropanamide, α-[[[trans-4-ethoxy-1-(mercaptomethyl)cyclohexyl]carbonyl]amino]-N-(4-methoxyphenyl)-, (αS)- [ACD/Index Name]
Nα-{[trans-4-Ethoxy-1-(sulfanylmethyl)cyclohexyl]carbonyl}-N-(4-methoxyphenyl)-L-phenylalaninamid [German] [ACD/IUPAC Name]
Nα-{[trans-4-Ethoxy-1-(sulfanylmethyl)cyclohexyl]carbonyl}-N-(4-methoxyphenyl)-L-phenylalaninamide [ACD/IUPAC Name]
Nα-{[trans-4-Éthoxy-1-(sulfanylméthyl)cyclohexyl]carbonyl}-N-(4-méthoxyphényl)-L-phénylalaninamide [French] [ACD/IUPAC Name]
4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic acid [(S)-1-(4-methoxy-phenylcarbamoyl)-2-phenyl-ethyl]-amide
CHEMBL291695
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL291695/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 723.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 391.4±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 133.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 801.72
ACD/KOC (pH 5.5): 4171.52
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 800.61
ACD/KOC (pH 7.4): 4165.71
Polar Surface Area: 115 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 395.6±5.0 cm3

Click to predict properties on the Chemicalize site


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