ChemSpider 2D Image | (2S,5S,8R)-5,8-Dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetraazacyclotetradecane-3,6,11,14-tetrone | C33H35N5O4

(2S,5S,8R)-5,8-Dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetraazacyclotetradecane-3,6,11,14-tetrone

  • Molecular FormulaC33H35N5O4
  • Average mass565.662 Da
  • Monoisotopic mass565.268921 Da
  • ChemSpider ID8005138

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,5S,8R)-5,8-Dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetraazacyclotetradecan-3,6,11,14-tetron [German] [ACD/IUPAC Name]
(2S,5S,8R)-5,8-Dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetraazacyclotetradecane-3,6,11,14-tetrone [ACD/IUPAC Name]
(2S,5S,8R)-5,8-Dibenzyl-2-(1H-indol-3-ylméthyl)-1,4,7,10-tétraazacyclotétradécane-3,6,11,14-tétrone [French] [ACD/IUPAC Name]
1,4,7,10-Tetraazacyclotetradecane-3,6,11,14-tetrone, 2-(1H-indol-3-ylmethyl)-5,8-bis(phenylmethyl)-, (2S,5S,8R)- [ACD/Index Name]
(3S,9R)-5,8-Dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10tetraaza-cyclotetradecane-3,6,11,14-tetraone
(R)-5,8-Dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10tetraaza-cyclotetradecane-3,6,11,14-tetraone
2S,5S,8R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10tetraaza-cyclotetradecane-3,6,11,14-tetraone
5,8-Dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10tetraaza-cyclotetradecane-3,6,11,14-tetraone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL435324/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 988.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.4±3.0 kJ/mol
Flash Point: 551.8±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 159.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.03
ACD/KOC (pH 5.5): 434.36
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.03
ACD/KOC (pH 7.4): 434.36
Polar Surface Area: 132 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 465.8±3.0 cm3

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