ChemSpider 2D Image | (2R,3S)-2-Isobutyl-N-{(3S)-2-oxo-1-[3-(1-piperidinylamino)benzyl]-3-azepanyl}-3-propylsuccinamide | C29H47N5O3

(2R,3S)-2-Isobutyl-N-{(3S)-2-oxo-1-[3-(1-piperidinylamino)benzyl]-3-azepanyl}-3-propylsuccinamide

  • Molecular FormulaC29H47N5O3
  • Average mass513.715 Da
  • Monoisotopic mass513.367920 Da
  • ChemSpider ID23269528

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3S)-2-(2-methylpropyl)-N-{(3S)-2-oxo-1-[3-(piperidin-1-ylamino)benzyl]azepan-3-yl}-3-propylbutanediamide
(2R,3S)-2-Isobutyl-N-{(3S)-2-oxo-1-[3-(1-piperidinylamino)benzyl]-3-azepanyl}-3-propylsuccinamid [German] [ACD/IUPAC Name]
(2R,3S)-2-Isobutyl-N-{(3S)-2-oxo-1-[3-(1-piperidinylamino)benzyl]-3-azepanyl}-3-propylsuccinamide [ACD/IUPAC Name]
(2R,3S)-2-Isobutyl-N-{(3S)-2-oxo-1-[3-(1-pipéridinylamino)benzyl]-3-azépanyl}-3-propylsuccinamide [French] [ACD/IUPAC Name]
Butanediamide, N1-[(3S)-hexahydro-2-oxo-1-[[3-(1-piperidinylamino)phenyl]methyl]-1H-azepin-3-yl]-2-(2-methylpropyl)-3-propyl-, (2R,3S)- [ACD/Index Name]
(2R,3S)-N1-((S)-1-(3-(piperidin-1-ylamino)benzyl)-2-oxoazepan-3-yl)-2-isobutyl-3-propylsuccinamide

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.571
Molar Refractivity: 148.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 2.24
ACD/KOC (pH 5.5): 21.85
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 58.85
ACD/KOC (pH 7.4): 573.15
Polar Surface Area: 108 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 450.8±5.0 cm3

Click to predict properties on the Chemicalize site


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