ChemSpider 2D Image | (4R,5S,6S,7R)-1,3-Bis(3-aminobenzyl)-4,7-bis(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one | C37H40N4O5

(4R,5S,6S,7R)-1,3-Bis(3-aminobenzyl)-4,7-bis(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one

  • Molecular FormulaC37H40N4O5
  • Average mass620.737 Da
  • Monoisotopic mass620.299866 Da
  • ChemSpider ID425611

  • 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-Bis(3-aminobenzyl)-4,7-bis(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-on [German] [ACD/IUPAC Name]
(4R,5S,6S,7R)-1,3-Bis(3-aminobenzyl)-4,7-bis(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one [ACD/IUPAC Name]
(4R,5S,6S,7R)-1,3-Bis(3-aminobenzyl)-4,7-bis(2,3-dihydro-1-benzofuran-5-ylméthyl)-5,6-dihydroxy-1,3-diazépan-2-one [French] [ACD/IUPAC Name]
2H-1,3-Diazepin-2-one, 1,3-bis[(3-aminophenyl)methyl]-4,7-bis[(2,3-dihydro-5-benzofuranyl)methyl]hexahydro-5,6-dihydroxy-, (4R,5S,6S,7R)- [ACD/Index Name]
(4R,5S,6S,7R)-1,3-Bis-(3-amino-benzyl)-4,7-bis-(2,3-dihydro-benzofuran-5-ylmethyl)-5,6-dihydroxy-[1,3]diazepan-2-one
Cyclic Urea Based HIV-1 Protease Inhibitor 31
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL432666/

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

AIDS107144 [DBID]
AIDS-107144 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 872.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.9±3.0 kJ/mol
Flash Point: 481.7±34.3 °C
Index of Refraction: 1.706
Molar Refractivity: 177.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 603.39
ACD/KOC (pH 5.5): 3240.06
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 715.99
ACD/KOC (pH 7.4): 3844.70
Polar Surface Area: 135 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 454.8±3.0 cm3

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