ChemSpider 2D Image | N-{(2S,13R)-2-[4-Hydroxy-3-(2-methyl-2-propanyl)benzyl]-3,7,14-trioxo-1,4,8-triazacyclotetradecan-13-yl}-L-phenylalaninamide | C31H43N5O5

N-{(2S,13R)-2-[4-Hydroxy-3-(2-methyl-2-propanyl)benzyl]-3,7,14-trioxo-1,4,8-triazacyclotetradecan-13-yl}-L-phenylalaninamide

  • Molecular FormulaC31H43N5O5
  • Average mass565.704 Da
  • Monoisotopic mass565.326416 Da
  • ChemSpider ID8048374

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzenepropanamide, α-amino-N-[(2S,13R)-2-[[3-(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-3,7,14-trioxo-1,4,8-triazacyclotetradec-13-yl]-, (αS)- [ACD/Index Name]
N-{(2S,13R)-2-[4-Hydroxy-3-(2-methyl-2-propanyl)benzyl]-3,7,14-trioxo-1,4,8-triazacyclotetradecan-13-yl}-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-{(2S,13R)-2-[4-Hydroxy-3-(2-methyl-2-propanyl)benzyl]-3,7,14-trioxo-1,4,8-triazacyclotetradecan-13-yl}-L-phenylalaninamide [ACD/IUPAC Name]
N-{(2S,13R)-2-[4-Hydroxy-3-(2-méthyl-2-propanyl)benzyl]-3,7,14-trioxo-1,4,8-triazacyclotétradécan-13-yl}-L-phénylalaninamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 921.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.6±3.0 kJ/mol
Flash Point: 511.0±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 157.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.62
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.18
ACD/KOC (pH 7.4): 89.57
Polar Surface Area: 163 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 459.2±5.0 cm3

Click to predict properties on the Chemicalize site


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