ChemSpider 2D Image | (3S)-3-({[(5S,10aS)-2-{(2S)-4-Carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid | C29H35N5O9

(3S)-3-({[(5S,10aS)-2-{(2S)-4-Carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid

  • Molecular FormulaC29H35N5O9
  • Average mass597.616 Da
  • Monoisotopic mass597.243469 Da
  • ChemSpider ID25057155
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3S)-3-({[(5S,10aS)-2-{(2S)-4-Carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid [ACD/IUPAC Name]
(3S)-3-({[(5S,10aS)-2-{(2S)-4-Carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentansäure [German] [ACD/IUPAC Name]
1H-[1,2,4]Triazolo[1,2-a]cinnoline-2(3H)-pentanoic acid, 5-[[[(1S)-1-(carboxymethyl)-2-oxopropyl]amino]carbonyl]-5,7,8,9,10,10a-hexahydro-1,3-dioxo-γ-[(2-phenylacetyl)amino]-, (γS,5S,10aS)- [ACD/Index Name]
Acide (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(2-phénylacétyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoïque [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 149.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -1.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 78.0±5.0 dyne/cm
Molar Volume: 409.9±5.0 cm3

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