ChemSpider 2D Image | N-{[(3R,13R)-3-(1H-Indol-3-ylmethyl)-3-methyl-2,5,7-trioxo-1,4,8-triazacyclotridecan-13-yl]carbonyl}-L-alpha-aspartyl-L-phenylalaninamide | C34H41N7O8

N-{[(3R,13R)-3-(1H-Indol-3-ylmethyl)-3-methyl-2,5,7-trioxo-1,4,8-triazacyclotridecan-13-yl]carbonyl}-L-α-aspartyl-L-phenylalaninamide

  • Molecular FormulaC34H41N7O8
  • Average mass675.731 Da
  • Monoisotopic mass675.301636 Da
  • ChemSpider ID8276556
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

L-Phenylalaninamide, N-[[(3R,13R)-3-(1H-indol-3-ylmethyl)-3-methyl-2,5,7-trioxo-1,4,8-triazacyclotridec-13-yl]carbonyl]-L-α-aspartyl- [ACD/Index Name]
N-{[(3R,13R)-3-(1H-Indol-3-ylmethyl)-3-methyl-2,5,7-trioxo-1,4,8-triazacyclotridecan-13-yl]carbonyl}-L-α-asparagyl-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-{[(3R,13R)-3-(1H-Indol-3-ylmethyl)-3-methyl-2,5,7-trioxo-1,4,8-triazacyclotridecan-13-yl]carbonyl}-L-α-aspartyl-L-phenylalaninamide [ACD/IUPAC Name]
N-{[(3R,13R)-3-(1H-Indol-3-ylméthyl)-3-méthyl-2,5,7-trioxo-1,4,8-triazacyclotridécan-13-yl]carbonyl}-L-α-aspartyl-L-phénylalaninamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1216.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 189.3±3.0 kJ/mol
Flash Point: 689.4±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 176.4±0.3 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.49
ACD/LogD (pH 7.4): -2.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 242 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 519.3±3.0 cm3

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