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Search term: HCMRRQNNHUOUJM-NVXDSCFRSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2S)-3-(1H-Imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydro-3-isoquinolinyl]methyl}amino)propanal | C25H35N5O2

(2S)-3-(1H-Imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-β-alanyl)decahydro-3-isoquinolinyl]methyl}amino)propanal

  • Molecular FormulaC25H35N5O2
  • Average mass437.578 Da
  • Monoisotopic mass437.279083 Da
  • ChemSpider ID59051627

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-3-(1H-Imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-β-alanyl)decahydro-3-isochinolinyl]methyl}amino)propanal [German] [ACD/IUPAC Name]
(2S)-3-(1H-Imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phényl-β-alanyl)décahydro-3-isoquinoléinyl]méthyl}amino)propanal [French] [ACD/IUPAC Name]
(2S)-3-(1H-Imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-β-alanyl)decahydro-3-isoquinolinyl]methyl}amino)propanal [ACD/IUPAC Name]
1H-Imidazole-5-propanal, α-[[[(3R,4aS,8aR)-decahydro-2-[1-oxo-3-(phenylamino)propyl]-3-isoquinolinyl]methyl]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: 705.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 380.2±32.9 °C
Index of Refraction: 1.593
Molar Refractivity: 125.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.37
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 26.67
ACD/KOC (pH 7.4): 259.76
Polar Surface Area: 90 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 370.4±3.0 cm3

Click to predict properties on the Chemicalize site


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