ChemSpider 2D Image | (4S)-4-[(2-acetamido-5-hydroxy-5-oxo-pentanoyl)amino]-5-[[(1R)-1-[2-[[(1S)-3-[[1-[[(1S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-ethyl-2,3-dioxo-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid | C44H65N9O16S

(4S)-4-[(2-acetamido-5-hydroxy-5-oxo-pentanoyl)amino]-5-[[(1R)-1-[2-[[(1S)-3-[[1-[[(1S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-ethyl-2,3-dioxo-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid

  • Molecular FormulaC44H65N9O16S
  • Average mass1008.103 Da
  • Monoisotopic mass1007.427002 Da
  • ChemSpider ID8460292

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

N-Acetyl-α-glutamyl-L-α-glutamyl-D-valyl-N-[(3S)-1-{[1-{[(2S)-1-{[(2S)-1-amino-3-hydroxy-1-oxo-2-propanyl]amino}-3-(4-hydroxyphenyl)-1-oxo-2-propanyl]amino}-4-(methylsulfanyl)-1-oxo-2-butanyl] amino}-1,2-dioxo-3-pentanyl]prolinamid [German] [ACD/IUPAC Name]
N-Acétyl-α-glutamyl-L-α-glutamyl-D-valyl-N-[(3S)-1-{[1-{[(2S)-1-{[(2S)-1-amino-3-hydroxy-1-oxo-2-propanyl]amino}-3-(4-hydroxyphényl)-1-oxo-2-propanyl]amino}-4-(méthylsulfanyl)-1-oxo-2-butanyl] amino}-1,2-dioxo-3-pentanyl]prolinamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.580
Molar Refractivity: 247.0±0.3 cm3
#H bond acceptors: 25
#H bond donors: 13
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: -1.73
ACD/LogD (pH 5.5): -4.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 425 Å2
Polarizability: 97.9±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 742.7±3.0 cm3

Click to predict properties on the Chemicalize site


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