ChemSpider 2D Image | N-[(2S)-1-{[(2S,3S,5S)-1-Cyclohexyl-3,5-dihydroxy-6-methyl-2-heptanyl]amino}-3-(1H-imidazol-4-yl)-1-oxo-2-propanyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide | C28H40N6O4

N-[(2S)-1-{[(2S,3S,5S)-1-Cyclohexyl-3,5-dihydroxy-6-methyl-2-heptanyl]amino}-3-(1H-imidazol-4-yl)-1-oxo-2-propanyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC28H40N6O4
  • Average mass524.655 Da
  • Monoisotopic mass524.311096 Da
  • ChemSpider ID23148616

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

7H-Pyrrolo[2,3-b]pyridine-2-carboxamide, N-[(1S)-2-[[(1S,2S,4S)-1-(cyclohexylmethyl)-2,4-dihydroxy-5-methylhexyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl]- [ACD/Index Name]
N-[(2S)-1-{[(2S,3S,5S)-1-Cyclohexyl-3,5-dihydroxy-6-methyl-2-heptanyl]amino}-3-(1H-imidazol-4-yl)-1-oxo-2-propanyl]-1H-pyrrolo[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
N-[(2S)-1-{[(2S,3S,5S)-1-Cyclohexyl-3,5-dihydroxy-6-methyl-2-heptanyl]amino}-3-(1H-imidazol-4-yl)-1-oxo-2-propanyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
N-[(2S)-1-{[(2S,3S,5S)-1-Cyclohexyl-3,5-dihydroxy-6-méthyl-2-heptanyl]amino}-3-(1H-imidazol-4-yl)-1-oxo-2-propanyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid [(S)-1-((1S,2S,4S)-1-cyclohexylmethyl-2,4-dihydroxy-5-methyl-hexylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-amide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 979.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.6±3.0 kJ/mol
Flash Point: 546.3±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 142.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.94
ACD/KOC (pH 7.4): 52.95
Polar Surface Area: 152 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 384.2±7.0 cm3

Click to predict properties on the Chemicalize site


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