ChemSpider 2D Image | N-[(1s,2r)-1-Benzyl-3-{[(1s)-2-(Cyclohexylamino)-1-Methyl-2-Oxoethyl]amino}-2-Hydroxypropyl]-3-(2-Oxo-2,3-Dihydro-1h-Pyrrol-1-Yl)-5-Propoxybenzamide | C33H44N4O5

N-[(1s,2r)-1-Benzyl-3-{[(1s)-2-(Cyclohexylamino)-1-Methyl-2-Oxoethyl]amino}-2-Hydroxypropyl]-3-(2-Oxo-2,3-Dihydro-1h-Pyrrol-1-Yl)-5-Propoxybenzamide

  • Molecular FormulaC33H44N4O5
  • Average mass576.726 Da
  • Monoisotopic mass576.331177 Da
  • ChemSpider ID25058740

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzamide, N-[(1S,2R)-3-[[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-(2,3-dihydro-2-oxo-1H-pyrrol-1-yl)-5-propoxy- [ACD/Index Name]
N-[(1s,2r)-1-Benzyl-3-{[(1s)-2-(Cyclohexylamino)-1-Methyl-2-Oxoethyl]amino}-2-Hydroxypropyl]-3-(2-Oxo-2,3-Dihydro-1h-Pyrrol-1-Yl)-5-Propoxybenzamide
N-[(2S,3R)-4-{[(2S)-1-(Cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamid [German] [ACD/IUPAC Name]
N-[(2S,3R)-4-{[(2S)-1-(Cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide [ACD/IUPAC Name]
N-[(2S,3R)-4-{[(2S)-1-(Cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phényl-2-butanyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 857.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.6±3.0 kJ/mol
Flash Point: 472.5±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 162.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 24.28
ACD/KOC (pH 5.5): 206.12
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 134.83
ACD/KOC (pH 7.4): 1144.69
Polar Surface Area: 120 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 470.7±5.0 cm3

Click to predict properties on the Chemicalize site


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