ChemSpider 2D Image | (4R,5S,6S,7R)-4,7-Bis(4-aminobenzyl)-1,3-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one | C33H36N4O3

(4R,5S,6S,7R)-4,7-Bis(4-aminobenzyl)-1,3-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one

  • Molecular FormulaC33H36N4O3
  • Average mass536.664 Da
  • Monoisotopic mass536.278748 Da
  • ChemSpider ID406687

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,5S,6S,7R)-4,7-Bis(4-aminobenzyl)-1,3-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-on [German] [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-Bis(4-aminobenzyl)-1,3-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-Bis(4-aminobenzyl)-1,3-dibenzyl-5,6-dihydroxy-1,3-diazépan-2-one [French] [ACD/IUPAC Name]
2H-1,3-Diazepin-2-one, 4,7-bis[(4-aminophenyl)methyl]hexahydro-5,6-dihydroxy-1,3-bis(phenylmethyl)-, (4R,5S,6S,7R)- [ACD/Index Name]
(4R,5S,6S,7R)-4,7-Bis-(4-amino-benzyl)-1,3-dibenzyl-5,6-dihydroxy-[1,3]diazepan-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL308649/
Substituted Cyclic Urea 42

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

AIDS031626 [DBID]
AIDS-031626 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 781.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.3±3.0 kJ/mol
Flash Point: 426.4±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 158.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 379.63
ACD/KOC (pH 5.5): 2203.10
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 543.35
ACD/KOC (pH 7.4): 3153.21
Polar Surface Area: 116 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 414.6±3.0 cm3

Click to predict properties on the Chemicalize site


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