ChemSpider 2D Image | N-Acetyl-L-isoleucyl-N-[(3S,4S)-1-{[(2S)-1-[(3-carboxybenzyl)amino]-3-(4-hydroxyphenyl)-1-oxo-2-propanyl]amino}-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-alaninamide | C36H51N5O9

N-Acetyl-L-isoleucyl-N-[(3S,4S)-1-{[(2S)-1-[(3-carboxybenzyl)amino]-3-(4-hydroxyphenyl)-1-oxo-2-propanyl]amino}-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-alaninamide

  • Molecular FormulaC36H51N5O9
  • Average mass697.818 Da
  • Monoisotopic mass697.368652 Da
  • ChemSpider ID26642541

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

L-Alaninamide, N-acetyl-L-isoleucyl-N-[(1S,2S)-4-[[(1S)-2-[[(3-carboxyphenyl)methyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]amino]-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]- [ACD/Index Name]
N-Acetyl-L-isoleucyl-N-[(3S,4S)-1-{[(2S)-1-[(3-carboxybenzyl)amino]-3-(4-hydroxyphenyl)-1-oxo-2-propanyl]amino}-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-alaninamid [German] [ACD/IUPAC Name]
N-Acetyl-L-isoleucyl-N-[(3S,4S)-1-{[(2S)-1-[(3-carboxybenzyl)amino]-3-(4-hydroxyphenyl)-1-oxo-2-propanyl]amino}-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-alaninamide [ACD/IUPAC Name]
N-Acétyl-L-isoleucyl-N-[(3S,4S)-1-{[(2S)-1-[(3-carboxybenzyl)amino]-3-(4-hydroxyphényl)-1-oxo-2-propanyl]amino}-3-hydroxy-6-méthyl-1-oxo-4-heptanyl]-L-alaninamide [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: 1105.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 170.3±3.0 kJ/mol
Flash Point: 622.5±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 185.8±0.3 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 15.12
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 570.4±3.0 cm3

Click to predict properties on the Chemicalize site


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