ChemSpider 2D Image | [(2S,6S)-4-[(2S)-1-Amino-1-oxo-3-phenyl-2-propanyl]-6-{(1S)-5-{[(2-methylphenyl)carbamoyl]amino}-1-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tryptophyl)amino]pentyl}-3-oxo-2-piperazinyl]acetic acid | C44H56N8O8

[(2S,6S)-4-[(2S)-1-Amino-1-oxo-3-phenyl-2-propanyl]-6-{(1S)-5-{[(2-methylphenyl)carbamoyl]amino}-1-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tryptophyl)amino]pentyl}-3-oxo-2-piperazinyl]acetic acid

  • Molecular FormulaC44H56N8O8
  • Average mass824.964 Da
  • Monoisotopic mass824.422119 Da
  • ChemSpider ID9041020

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2S,6S)-4-[(2S)-1-Amino-1-oxo-3-phenyl-2-propanyl]-6-{(1S)-5-{[(2-methylphenyl)carbamoyl]amino}-1-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tryptophyl)amino]pentyl}-3-oxo-2-piperazinyl]acetic acid [ACD/IUPAC Name]
[(2S,6S)-4-[(2S)-1-Amino-1-oxo-3-phenyl-2-propanyl]-6-{(1S)-5-{[(2-methylphenyl)carbamoyl]amino}-1-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tryptophyl)amino]pentyl}-3-oxo-2-piperazinyl]essigsäure [German] [ACD/IUPAC Name]
2-Piperazineacetic acid, 4-[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-6-[(1S)-1-[[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-[[[(2-methylphenyl)amino]carbonyl] amino]pentyl]-3-oxo-, (2S,6S)- [ACD/Index Name]
Acide [(2S,6S)-4-[(2S)-1-amino-1-oxo-3-phényl-2-propanyl]-6-{(1S)-5-{[(2-méthylphényl)carbamoyl]amino}-1-[(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-tryptophyl)amino]pentyl}-3-oxo-2-pipérazinyl]acétiqu e [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: 1096.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 168.7±3.0 kJ/mol
Flash Point: 616.8±34.3 °C
Index of Refraction: 1.617
Molar Refractivity: 226.4±0.3 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 4.00
ACD/KOC (pH 5.5): 17.90
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.88
Polar Surface Area: 237 Å2
Polarizability: 89.8±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 647.4±3.0 cm3

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