ChemSpider 2D Image | N-{[(1S,3R,9S,12R,15S)-3,12-Dimethyl-4,10,13-trioxo-2-thia-5,11,14-triazatricyclo[12.2.1.0~5,9~]heptadec-15-yl]carbonyl}-L-alanyl-N-methyl-L-phenylalaninamide | C29H40N6O6S

N-{[(1S,3R,9S,12R,15S)-3,12-Dimethyl-4,10,13-trioxo-2-thia-5,11,14-triazatricyclo[12.2.1.05,9]heptadec-15-yl]carbonyl}-L-alanyl-N-methyl-L-phenylalaninamide

  • Molecular FormulaC29H40N6O6S
  • Average mass600.729 Da
  • Monoisotopic mass600.273010 Da
  • ChemSpider ID8707028

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

L-Phenylalaninamide, N-[[(3R,6S,8S,10R,15aS)-dodecahydro-3,10-dimethyl-1,4,11-trioxo-6H-5,8-methanopyrrolo[1,2-d][1,4,7,10]thiatriazacyclotridecin-6-yl]carbonyl]-L-alanyl-N-methyl- [ACD/Index Name]
N-{[(1S,3R,9S,12R,15S)-3,12-Dimethyl-4,10,13-trioxo-2-thia-5,11,14-triazatricyclo[12.2.1.05,9]heptadec-15-yl]carbonyl}-L-alanyl-N-methyl-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-{[(1S,3R,9S,12R,15S)-3,12-Dimethyl-4,10,13-trioxo-2-thia-5,11,14-triazatricyclo[12.2.1.05,9]heptadec-15-yl]carbonyl}-L-alanyl-N-methyl-L-phenylalaninamide [ACD/IUPAC Name]
N-{[(1S,3R,9S,12R,15S)-3,12-Diméthyl-4,10,13-trioxo-2-thia-5,11,14-triazatricyclo[12.2.1.05,9]heptadéc-15-yl]carbonyl}-L-alanyl-N-méthyl-L-phénylalaninamide [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: 1029.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.8±3.0 kJ/mol
Flash Point: 576.7±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 158.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.47
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.28
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.28
Polar Surface Area: 182 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 449.7±5.0 cm3

Click to predict properties on the Chemicalize site


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