ChemSpider 2D Image | (3S)-2-{N-[(2S)-1-(2-{[4-(Methoxycarbonyl)-5-oxido-1,2,5-oxadiazol-3-yl]oxy}ethoxy)-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid | C29H32N4O10

(3S)-2-{N-[(2S)-1-(2-{[4-(Methoxycarbonyl)-5-oxido-1,2,5-oxadiazol-3-yl]oxy}ethoxy)-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid

  • Molecular FormulaC29H32N4O10
  • Average mass596.585 Da
  • Monoisotopic mass596.211853 Da
  • ChemSpider ID10029214

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S)-2-{N-[(2S)-1-(2-{[4-(Methoxycarbonyl)-5-oxido-1,2,5-oxadiazol-3-yl]oxy}ethoxy)-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3S)-2-{N-[(2S)-1-(2-{[4-(Methoxycarbonyl)-5-oxido-1,2,5-oxadiazol-3-yl]oxy}ethoxy)-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-2-[(2S)-2-[[(1S)-1-[[2-[[4-(methoxycarbonyl)-5-oxido-1,2,5-oxadiazol-3-yl]oxy]ethoxy]carbonyl]-3-phenylpropyl]amino]-1-oxopropyl]-, (3S)- [ACD/Index Name]
Acide (3S)-2-{N-[(2S)-1-(2-{[4-(méthoxycarbonyl)-5-oxydo-1,2,5-oxadiazol-3-yl]oxy}éthoxy)-1-oxo-4-phényl-2-butanyl]-L-alanyl}-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 820.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.1±3.0 kJ/mol
Flash Point: 450.3±37.1 °C
Index of Refraction: 1.628
Molar Refractivity: 150.3±0.5 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.07
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 423.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement