ChemSpider 2D Image | (2S,5S)-(E,E)-8-(5-(4-(trifluoromethyl)phenyl)-2,4-pentadienoylamino)benzolactam | C27H30F3N3O3

(2S,5S)-(E,E)-8-(5-(4-(trifluoromethyl)phenyl)-2,4-pentadienoylamino)benzolactam

  • Molecular FormulaC27H30F3N3O3
  • Average mass501.541 Da
  • Monoisotopic mass501.223938 Da
  • ChemSpider ID8111395

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E,4E)-N-[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-(propan-2-yl)-1,2,3,4,5,6-hexahydro-1,4-benzodiazocin-8-yl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
(2E,4E)-N-[(2S,5S)-5-(Hydroxymethyl)-2-isopropyl-1-methyl-3-oxo-1,2,3,4,5,6-hexahydro-1,4-benzodiazocin-8-yl]-5-[4-(trifluormethyl)phenyl]-2,4-pentadienamid [German] [ACD/IUPAC Name]
(2E,4E)-N-[(2S,5S)-5-(Hydroxymethyl)-2-isopropyl-1-methyl-3-oxo-1,2,3,4,5,6-hexahydro-1,4-benzodiazocin-8-yl]-5-[4-(trifluoromethyl)phenyl]-2,4-pentadienamide [ACD/IUPAC Name]
(2E,4E)-N-[(2S,5S)-5-(Hydroxyméthyl)-2-isopropyl-1-méthyl-3-oxo-1,2,3,4,5,6-hexahydro-1,4-benzodiazocin-8-yl]-5-[4-(trifluorométhyl)phényl]-2,4-pentadiénamide [French] [ACD/IUPAC Name]
(2S,5S)-(E,E)-8-(5-(4-(trifluoromethyl)phenyl)-2,4-pentadienoylamino)benzolactam
2,4-Pentadienamide, N-[(2S,5S)-1,2,3,4,5,6-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-3-oxo-1,4-benzodiazocin-8-yl]-5-[4-(trifluoromethyl)phenyl]-, (2E,4E)- [ACD/Index Name]
(2E,4E)-N-((2S,5S)-5-(hydroxymethyl)-2-isopropyl-1-methyl-3-oxo-1,2,3,4,5,6-hexahydrobenzo[e][1,4]diazocin-8-yl)-5-(4-(trifluoromethyl)phenyl)penta-2,4-dienamide
(2E,4E)-N-[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-8-yl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
[497259-23-1] [RN]
497259-23-1 [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 5343
      High affinity PKC activator; also APP modulator Tocris Bioscience 5343
      High affinity protein kinase C activator (Ki =11.9 nM). Induces differentiation of hESCs into Pdx-1 expressing pancreatic progenitor cells. Also enhances secretion of amyloid precursor protein. Cell permeable. Tocris Bioscience 5343
      Kinases Tocris Bioscience 5343
      Protein Kinase C Tocris Bioscience 5343

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

Density: 1.2±0.1 g/cm3
Boiling Point: 728.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.7±3.0 kJ/mol
Flash Point: 394.6±32.9 °C
Index of Refraction: 1.572
Molar Refractivity: 134.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 272.18
ACD/KOC (pH 5.5): 1909.90
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 279.85
ACD/KOC (pH 7.4): 1963.68
Polar Surface Area: 82 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 408.1±3.0 cm3

Click to predict properties on the Chemicalize site


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