ChemSpider 2D Image | {(3R,6R,9S)-6-(1H-Indol-3-ylmethyl)-9-[(3-methylbutanoyl)amino]-2,5,8-trioxo-1,4,7-triazacyclotridecan-3-yl}acetic acid | C26H35N5O6

{(3R,6R,9S)-6-(1H-Indol-3-ylmethyl)-9-[(3-methylbutanoyl)amino]-2,5,8-trioxo-1,4,7-triazacyclotridecan-3-yl}acetic acid

  • Molecular FormulaC26H35N5O6
  • Average mass513.586 Da
  • Monoisotopic mass513.258728 Da
  • ChemSpider ID8705184

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

{(3R,6R,9S)-6-(1H-Indol-3-ylmethyl)-9-[(3-methylbutanoyl)amino]-2,5,8-trioxo-1,4,7-triazacyclotridecan-3-yl}acetic acid [ACD/IUPAC Name]
{(3R,6R,9S)-6-(1H-Indol-3-ylmethyl)-9-[(3-methylbutanoyl)amino]-2,5,8-trioxo-1,4,7-triazacyclotridecan-3-yl}essigsäure [German] [ACD/IUPAC Name]
1,4,7-Triazacyclotridecane-3-acetic acid, 6-(1H-indol-3-ylmethyl)-9-[(3-methyl-1-oxobutyl)amino]-2,5,8-trioxo-, (3R,6R,9S)- [ACD/Index Name]
Acide {(3R,6R,9S)-6-(1H-indol-3-ylméthyl)-9-[(3-méthylbutanoyl)amino]-2,5,8-trioxo-1,4,7-triazacyclotridécan-3-yl}acétique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 992.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.6±3.0 kJ/mol
Flash Point: 554.1±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.03
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): -2.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 392.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement