ChemSpider 2D Image | (4R,5S,6S,7R)-1-[(3-Amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one | C34H35N5O3

(4R,5S,6S,7R)-1-[(3-Amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one

  • Molecular FormulaC34H35N5O3
  • Average mass561.673 Da
  • Monoisotopic mass561.273987 Da
  • ChemSpider ID413267

  • 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-Amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-on [German] [ACD/IUPAC Name]
(4R,5S,6S,7R)-1-[(3-Amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one [ACD/IUPAC Name]
(4R,5S,6S,7R)-1-[(3-Amino-1H-indazol-5-yl)méthyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazépan-2-one [French] [ACD/IUPAC Name]
2H-1,3-Diazepin-2-one, 1-[(3-amino-1H-indazol-5-yl)methyl]hexahydro-5,6-dihydroxy-3,4,7-tris(phenylmethyl)-, (4R,5S,6S,7R)- [ACD/Index Name]
(4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3,4,7-tribenzyl-5,6-dihydroxy-[1,3]diazepan-2-one
(5S,6S,4R,7R)-1-[(3-Amino(1H-indazol-5-yl))methyl]-5,6-dihydroxy-3,4,7-trisbenzyl-1,3-diazaperhydroepin-2-one
CHEMBL346818
DMP850
DMP-850
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL346818/

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

AIDS070228 [DBID]
AIDS-070228 [DBID]
DMP 850 [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: 828.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.2±3.0 kJ/mol
Flash Point: 454.7±34.3 °C
Index of Refraction: 1.718
Molar Refractivity: 164.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2452.31
ACD/KOC (pH 5.5): 9243.42
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2492.29
ACD/KOC (pH 7.4): 9394.10
Polar Surface Area: 119 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 75.0±3.0 dyne/cm
Molar Volume: 417.9±3.0 cm3

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