ChemSpider 2D Image | (2R,3R,4R,5R)-3,4-Dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylsulfanyl)hexanediamide | C36H36N2O6S2

(2R,3R,4R,5R)-3,4-Dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylsulfanyl)hexanediamide

  • Molecular FormulaC36H36N2O6S2
  • Average mass656.811 Da
  • Monoisotopic mass656.201477 Da
  • ChemSpider ID23198591

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2R,3R,4R,5R)-3,4-Dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylsulfanyl)hexandiamid [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-3,4-Dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylsulfanyl)hexanediamide [ACD/IUPAC Name]
(2R,3R,4R,5R)-3,4-Dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]-N'-[(2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]-2,5-bis(phénylsulfanyl)hexanediamide [French] [ACD/IUPAC Name]
3,4-Dihydroxy-2,5-bis-phenylsulfanyl-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL326730/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1004.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.6±3.0 kJ/mol
Flash Point: 561.5±34.3 °C
Index of Refraction: 1.733
Molar Refractivity: 181.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3081.80
ACD/KOC (pH 5.5): 10936.56
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3081.75
ACD/KOC (pH 7.4): 10936.39
Polar Surface Area: 190 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 82.0±5.0 dyne/cm
Molar Volume: 454.2±5.0 cm3

Click to predict properties on the Chemicalize site


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