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

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

  • Molecular FormulaC33H36N4O3
  • Average mass536.664 Da
  • Monoisotopic mass536.278748 Da
  • ChemSpider ID406685
  • 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(3-aminobenzyl)-1,3-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-on [German] [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-Bis(3-aminobenzyl)-1,3-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-Bis(3-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[(3-aminophenyl)methyl]hexahydro-5,6-dihydroxy-1,3-bis(phenylmethyl)-, (4R,5S,6S,7R)- [ACD/Index Name]
(4R,5S,6S,7R)-4,7-Bis-(3-amino-benzyl)-1,3-dibenzyl-5,6-dihydroxy-[1,3]diazepan-2-one
Substituted Cyclic Urea 40

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

AIDS031624 [DBID]
AIDS-031624 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 786.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.1±3.0 kJ/mol
Flash Point: 429.7±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): 3.81
ACD/BCF (pH 5.5): 434.53
ACD/KOC (pH 5.5): 2521.69
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 544.42
ACD/KOC (pH 7.4): 3159.42
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

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