ChemSpider 2D Image | (2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-4-(3-pyridinylmethyl)-2-piperazinecarboxamide (non-preferred name) | C36H47N5O4

(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-4-(3-pyridinylmethyl)-2-piperazinecarboxamide (non-preferred name)

  • Molecular FormulaC36H47N5O4
  • Average mass613.789 Da
  • Monoisotopic mass613.362793 Da
  • ChemSpider ID114391572

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-4-(3-pyridinylmethyl)-2-piperazincarboxamid (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-4-(3-pyridinylmethyl)-2-piperazinecarboxamide (non-preferred name) [ACD/IUPAC Name]
(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]amino}-5-oxopentyl]-N-(2-méthyl-2-propanyl)-4-(3-pyridinylméthyl)-2-pipérazinecarboxamide (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 877.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.7±3.0 kJ/mol
Flash Point: 484.7±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 176.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 50.65
ACD/KOC (pH 5.5): 452.04
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.03
ACD/KOC (pH 7.4): 1053.30
Polar Surface Area: 118 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 491.0±5.0 cm3

Click to predict properties on the Chemicalize site


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