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Search term: JDAGFAQRQYOYIN (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (3S)-3-(1,3-Benzodioxol-5-yl)-3-[({6-cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)amino]-1(2H)-pyrazinyl}acetyl)amino]propanoic acid | C28H30N6O6

(3S)-3-(1,3-Benzodioxol-5-yl)-3-[({6-cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)amino]-1(2H)-pyrazinyl}acetyl)amino]propanoic acid

  • Molecular FormulaC28H30N6O6
  • Average mass546.574 Da
  • Monoisotopic mass546.222656 Da
  • ChemSpider ID9931888
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-3-(1,3-Benzodioxol-5-yl)-3-[({6-cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)amino]-1(2H)-pyrazinyl}acetyl)amino]propanoic acid [ACD/IUPAC Name]
(3S)-3-(1,3-Benzodioxol-5-yl)-3-[({6-cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)amino]-1(2H)-pyrazinyl}acetyl)amino]propansäure [German] [ACD/IUPAC Name]
1,3-Benzodioxole-5-propanoic acid, β-[[2-[6-cyclopropyl-2-oxo-3-[[(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)methyl]amino]-1(2H)-pyrazinyl]acetyl]amino]-, (βS)- [ACD/Index Name]
Acide (3S)-3-(1,3-benzodioxol-5-yl)-3-[(2-{6-cyclopropyl-2-oxo-3-[(5,6,7,8-tétrahydro-1,8-naphtyridin-2-ylméthyl)amino]-1(2H)-pyrazinyl}acétyl)amino]propanoïque [French] [ACD/IUPAC Name]
(S)-3-Benzo[1,3]dioxol-5-yl-3-(2-{6-cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyrazin-1-yl}-acetylamino)-propionic acid
CHEMBL51391

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.750
Molar Refractivity: 141.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.71
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): -1.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 68.4±7.0 dyne/cm
Molar Volume: 347.9±7.0 cm3

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