ChemSpider 2D Image | N~2~-(16-{[(2S)-1-{[(2S)-1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-4-methyl-1-oxo-2-pentanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-16-oxohexadecanoyl)-L-asparaginyl-L-phenylalanine | C49H76N6O11

N2-(16-{[(2S)-1-{[(2S)-1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-4-methyl-1-oxo-2-pentanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-16-oxohexadecanoyl)-L-asparaginyl-L-phenylalanine

  • Molecular FormulaC49H76N6O11
  • Average mass925.161 Da
  • Monoisotopic mass924.557190 Da
  • ChemSpider ID559346

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

L-Phenylalanine, N2-[16-[[(1S)-1-[[[(1S)-1-[[[2-(3,4-dimethoxyphenyl)ethyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-2-hydroxypropyl]amino]-1,16-dioxohexadecyl]-L-asparaginyl- [ACD/Index Name]
N2-(16-{[(2S)-1-{[(2S)-1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-4-methyl-1-oxo-2-pentanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-16-oxohexadecanoyl)-L-asparaginyl-L-phenylalanin [German] [ACD/IUPAC Name]
N2-(16-{[(2S)-1-{[(2S)-1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-4-methyl-1-oxo-2-pentanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-16-oxohexadecanoyl)-L-asparaginyl-L-phenylalanine [ACD/IUPAC Name]
N2-(16-{[(2S)-1-{[(2S)-1-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-4-méthyl-1-oxo-2-pentanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-16-oxohexadecanoyl)-L-asparaginyl-L-phénylalanine [French] [ACD/IUPAC Name]
L-phenylalanine, N2-[16-[[(1S,2S)-1-[[[(1S)-1-[[[2-(3,4-dimethoxyphenyl)ethyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-2-hydroxypropyl]amino]-1,16-dioxohexadecyl]-L-asparaginyl-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1185.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 183.9±3.0 kJ/mol
Flash Point: 670.5±34.3 °C
Index of Refraction: 1.540
Molar Refractivity: 251.1±0.3 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 4
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 126.58
ACD/KOC (pH 5.5): 299.88
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 9.12
Polar Surface Area: 265 Å2
Polarizability: 99.5±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 800.5±3.0 cm3

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