ChemSpider 2D Image | 2-{[(2R,3R,4R,5R)-2,5-Bis(benzyloxy)-3,4-dihydroxy-6-{[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-6-oxohexanoyl](methyl)amino}-3-methylbutanoic acid | C35H42N2O9

2-{[(2R,3R,4R,5R)-2,5-Bis(benzyloxy)-3,4-dihydroxy-6-{[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-6-oxohexanoyl](methyl)amino}-3-methylbutanoic acid

  • Molecular FormulaC35H42N2O9
  • Average mass634.716 Da
  • Monoisotopic mass634.289001 Da
  • ChemSpider ID23222687

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

2-{[(2R,3R,4R,5R)-2,5-Bis(benzyloxy)-3,4-dihydroxy-6-{[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-6-oxohexanoyl](methyl)amino}-3-methylbutanoic acid [ACD/IUPAC Name]
2-{[(2R,3R,4R,5R)-2,5-Bis(benzyloxy)-3,4-dihydroxy-6-{[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-6-oxohexanoyl](methyl)amino}-3-methylbutansäure [German] [ACD/IUPAC Name]
Acide 2-{[(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-6-{[(2S)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]amino}-6-oxohexanoyl](méthyl)amino}-3-méthylbutanoïque [French] [ACD/IUPAC Name]
2-{[2,5-Bis-benzyloxy-3,4-dihydroxy-5-(2-hydroxy-indan-1-ylcarbamoyl)-pentanoyl]-methyl-amino}-3-methyl-butyric acid
CHEMBL358008
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL358008/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 919.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.1±3.0 kJ/mol
Flash Point: 509.8±34.3 °C
Index of Refraction: 1.634
Molar Refractivity: 170.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 16.94
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 166 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 475.6±5.0 cm3

Click to predict properties on the Chemicalize site


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