ChemSpider 2D Image | N-[(1S,2S)-2-(Benzyloxy)cyclohexyl]-1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-2-oxoethyl)-3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1H-pyrazole-5-carboxamide | C42H49N5O5

N-[(1S,2S)-2-(Benzyloxy)cyclohexyl]-1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-2-oxoethyl)-3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC42H49N5O5
  • Average mass703.869 Da
  • Monoisotopic mass703.373352 Da
  • ChemSpider ID9803783

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1H-Pyrazole-1-acetamide, 3-[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-[(1S,2S)-2-(phenylmethoxy)cyclohexyl]-5-[[[(1S,2S)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]- [ACD/Index Name]
N-[(1S,2S)-2-(Benzyloxy)cyclohexyl]-1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-2-oxoethyl)-3-(3,4-dihydro-2(1H)-isochinolinylcarbonyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-[(1S,2S)-2-(Benzyloxy)cyclohexyl]-1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-2-oxoéthyl)-3-(3,4-dihydro-2(1H)-isoquinoléinylcarbonyl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
N-[(1S,2S)-2-(Benzyloxy)cyclohexyl]-1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-2-oxoethyl)-3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1H-pyrazole-5-carboxamide [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: 913.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.9±3.0 kJ/mol
Flash Point: 506.4±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 200.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2142.75
ACD/KOC (pH 5.5): 8431.52
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2142.75
ACD/KOC (pH 7.4): 8431.50
Polar Surface Area: 115 Å2
Polarizability: 79.6±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 547.9±7.0 cm3

Click to predict properties on the Chemicalize site


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