ChemSpider 2D Image | (4R,5S,6S,7R)-1,3-Dibenzyl-4,7-bis(3,5-dimethoxybenzyl)-5,6-dihydroxy-1,3-diazepan-2-one | C37H42N2O7

(4R,5S,6S,7R)-1,3-Dibenzyl-4,7-bis(3,5-dimethoxybenzyl)-5,6-dihydroxy-1,3-diazepan-2-one

  • Molecular FormulaC37H42N2O7
  • Average mass626.739 Da
  • Monoisotopic mass626.299194 Da
  • ChemSpider ID425597

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,5S,6S,7R)-1,3-Dibenzyl-4,7-bis(3,5-dimethoxybenzyl)-5,6-dihydroxy-1,3-diazepan-2-on [German] [ACD/IUPAC Name]
(4R,5S,6S,7R)-1,3-Dibenzyl-4,7-bis(3,5-dimethoxybenzyl)-5,6-dihydroxy-1,3-diazepan-2-one [ACD/IUPAC Name]
(4R,5S,6S,7R)-1,3-Dibenzyl-4,7-bis(3,5-diméthoxybenzyl)-5,6-dihydroxy-1,3-diazépan-2-one [French] [ACD/IUPAC Name]
2H-1,3-Diazepin-2-one, 4,7-bis[(3,5-dimethoxyphenyl)methyl]hexahydro-5,6-dihydroxy-1,3-bis(phenylmethyl)-, (4R,5S,6S,7R)- [ACD/Index Name]
(4R,5S,6S,7R)-1,3-Dibenzyl-4,7-bis-(3,5-dimethoxy-benzyl)-5,6-dihydroxy-[1,3]diazepan-2-one
Cyclic Urea Based HIV-1 Protease Inhibitor 20
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL285264/

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

AIDS107130 [DBID]
AIDS-107130 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 798.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.8±3.0 kJ/mol
Flash Point: 436.8±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 176.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10523.33
ACD/KOC (pH 5.5): 26341.87
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10523.33
ACD/KOC (pH 7.4): 26341.87
Polar Surface Area: 101 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 506.0±3.0 cm3

Click to predict properties on the Chemicalize site


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