ChemSpider 2D Image | 3-{[(5R,6R)-5-Benzyl-6-hydroxy-2-(1H-indazol-5-ylmethyl)-3-oxo-1-(3-phenylpropanoyl)-1,2,4-triazepan-4-yl]methyl}-N'-hydroxybenzenecarboximidamide | C36H37N7O4

3-{[(5R,6R)-5-Benzyl-6-hydroxy-2-(1H-indazol-5-ylmethyl)-3-oxo-1-(3-phenylpropanoyl)-1,2,4-triazepan-4-yl]methyl}-N'-hydroxybenzenecarboximidamide

  • Molecular FormulaC36H37N7O4
  • Average mass631.724 Da
  • Monoisotopic mass631.290710 Da
  • ChemSpider ID7878987

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-{[(5R,6R)-5-Benzyl-6-hydroxy-2-(1H-indazol-5-ylmethyl)-3-oxo-1-(3-phenylpropanoyl)-1,2,4-triazepan-4-yl]methyl}-N'-hydroxybenzenecarboximidamide [ACD/IUPAC Name]
3-{[(5R,6R)-5-Benzyl-6-hydroxy-2-(1H-indazol-5-ylméthyl)-3-oxo-1-(3-phénylpropanoyl)-1,2,4-triazépan-4-yl]méthyl}-N'-hydroxybenzènecarboximidamide [French] [ACD/IUPAC Name]
3-{[(5R,6R)-5-Benzyl-6-hydroxy-2-(1H-indazol-5-ylmethyl)-3-oxo-1-(3-phenylpropanoyl)-1,2,4-triazepan-4-yl]methyl}-N'-hydroxybenzolcarboximidamid [German] [ACD/IUPAC Name]
Benzenecarboximidamide, 3-[[(5R,6R)-hexahydro-6-hydroxy-2-(1H-indazol-5-ylmethyl)-3-oxo-1-(1-oxo-3-phenylpropyl)-5-(phenylmethyl)-4H-1,2,4-triazepin-4-yl]methyl]-N'-hydroxy- [ACD/Index Name]
3-(((5R,6R)-2-((1H-indazol-5-yl)methyl)-5-benzyl-6-hydroxy-3-oxo-1-(3-phenylpropanoyl)-1,2,4-triazepan-4-yl)methyl)-N'-hydroxybenzamidine

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

AIDS342623 [DBID]
AIDS-342623 [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: 881.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.3±3.0 kJ/mol
Flash Point: 487.1±37.1 °C
Index of Refraction: 1.685
Molar Refractivity: 179.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 257.24
ACD/KOC (pH 5.5): 1798.08
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 282.29
ACD/KOC (pH 7.4): 1973.19
Polar Surface Area: 151 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 472.1±7.0 cm3

Click to predict properties on the Chemicalize site


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