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ChemSpider 2D Image | N-[(2-Methyl-2-propanyl)sulfonyl]phenylalanyl-N-[(2S)-1-cyclohexyl-4,4-difluoro-3,3-dihydroxy-5-{[2-(4-morpholinyl)ethyl]amino}-5-oxo-2-pentanyl]-3-(1H-imidazol-3-ium-4-yl)alaninamide | C36H56F2N7O8S

N-[(2-Methyl-2-propanyl)sulfonyl]phenylalanyl-N-[(2S)-1-cyclohexyl-4,4-difluoro-3,3-dihydroxy-5-{[2-(4-morpholinyl)ethyl]amino}-5-oxo-2-pentanyl]-3-(1H-imidazol-3-ium-4-yl)alaninamide

  • Molecular FormulaC36H56F2N7O8S
  • Average mass784.933 Da
  • Monoisotopic mass784.387390 Da
  • ChemSpider ID26325284
  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres


More details:





Date of deprecation: 10:11, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Histidinamide, N-[(1,1-dimethylethyl)sulfonyl]phenylalanyl-N-[(1S)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[[2-(4-morpholinyl)ethyl]amino]-4-oxobutyl]-, conjugate monoacid [ACD/Index Name]
N-[(2-Methyl-2-propanyl)sulfonyl]phenylalanyl-N-[(2S)-1-cyclohexyl-4,4-difluor-3,3-dihydroxy-5-{[2-(4-morpholinyl)ethyl]amino}-5-oxo-2-pentanyl]-3-(1H-imidazol-3-ium-4-yl)alaninamid [German] [ACD/IUPAC Name]
N-[(2-Methyl-2-propanyl)sulfonyl]phenylalanyl-N-[(2S)-1-cyclohexyl-4,4-difluoro-3,3-dihydroxy-5-{[2-(4-morpholinyl)ethyl]amino}-5-oxo-2-pentanyl]-3-(1H-imidazol-3-ium-4-yl)alaninamide [ACD/IUPAC Name]
N-[(2-Méthyl-2-propanyl)sulfonyl]phénylalanyl-N-[(2S)-1-cyclohexyl-4,4-difluoro-3,3-dihydroxy-5-{[2-(4-morpholinyl)éthyl]amino}-5-oxo-2-pentanyl]-3-(1H-imidazol-3-ium-4-yl)alaninamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.95
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 70.03
ACD/KOC (pH 7.4): 689.01
Polar Surface Area: 225 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site






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