ChemSpider 2D Image | (2S,4S,5S)-4-Hydroxy-N-{(2S,3S)-1-[(2-hydroxypropyl)amino]-3-methyl-1-oxo-2-pentanyl}-2-isopropyl-7-methyl-5-{[N-(phenoxyacetyl)-L-histidyl]amino}octanamide | C35H56N6O7

(2S,4S,5S)-4-Hydroxy-N-{(2S,3S)-1-[(2-hydroxypropyl)amino]-3-methyl-1-oxo-2-pentanyl}-2-isopropyl-7-methyl-5-{[N-(phenoxyacetyl)-L-histidyl]amino}octanamide

  • Molecular FormulaC35H56N6O7
  • Average mass672.855 Da
  • Monoisotopic mass672.421021 Da
  • ChemSpider ID34524975

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(2S,4S,5S)-4-Hydroxy-N-{(2S,3S)-1-[(2-hydroxypropyl)amino]-3-méthyl-1-oxo-2-pentanyl}-2-isopropyl-7-méthyl-5-{[N-(2-phénoxyacétyl)-L-histidyl]amino}octanamide [French] [ACD/IUPAC Name]
(2S,4S,5S)-4-Hydroxy-N-{(2S,3S)-1-[(2-hydroxypropyl)amino]-3-methyl-1-oxo-2-pentanyl}-2-isopropyl-7-methyl-5-{[N-(phenoxyacetyl)-L-histidyl]amino}octanamid [German] [ACD/IUPAC Name]
(2S,4S,5S)-4-Hydroxy-N-{(2S,3S)-1-[(2-hydroxypropyl)amino]-3-methyl-1-oxo-2-pentanyl}-2-isopropyl-7-methyl-5-{[N-(phenoxyacetyl)-L-histidyl]amino}octanamide [ACD/IUPAC Name]
1H-Imidazole-5-propanamide, N-[(1S,2S,4S)-2-hydroxy-4-[[[(1S,2S)-1-[[(2-hydroxypropyl)amino]carbonyl]-2-methylbutyl]amino]carbonyl]-5-methyl-1-(2-methylpropyl)hexyl]-α-[(2-phenoxyacetyl)amino]-, ( αS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1021.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.3±3.0 kJ/mol
Flash Point: 571.4±34.3 °C
Index of Refraction: 1.543
Molar Refractivity: 183.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 31.13
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 33.83
ACD/KOC (pH 7.4): 411.11
Polar Surface Area: 195 Å2
Polarizability: 72.5±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 580.5±3.0 cm3

Click to predict properties on the Chemicalize site


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