ChemSpider 2D Image | 1-[(1S,2S)-1-({[(3S)-2-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]hexanoyl}hexahydro-3-pyridazinyl]carbonyl}amino)-2-methylbutyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-4-ium-8-carboxylate | C26H42N6O6

1-[(1S,2S)-1-({[(3S)-2-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]hexanoyl}hexahydro-3-pyridazinyl]carbonyl}amino)-2-methylbutyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-4-ium-8-carboxylate

  • Molecular FormulaC26H42N6O6
  • Average mass534.648 Da
  • Monoisotopic mass534.316589 Da
  • ChemSpider ID8635190
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

1-[(1S,2S)-1-({[(3S)-2-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]hexanoyl}hexahydro-3-pyridazinyl]carbonyl}amino)-2-methylbutyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-4-ium-8-carboxylat [German] [ACD/IUPAC Name]
1-[(1S,2S)-1-({[(3S)-2-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]hexanoyl}hexahydro-3-pyridazinyl]carbonyl}amino)-2-methylbutyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-4-ium-8-carboxylate [ACD/IUPAC Name]
1-[(1S,2S)-1-({[(3S)-2-{(2R)-2-[2-(Hydroxyamino)-2-oxoéthyl]hexanoyl}hexahydro-3-pyridazinyl]carbonyl}amino)-2-méthylbutyl]-5,6,7,8-tétrahydropyrazolo[1,2-a]pyridazin-4-ium-8-carboxylate [French] [ACD/IUPAC Name]
Pyrazolo[1,2-a]pyridazin-4-ium, 8-carboxy-1-[(1S,2S)-1-[[[(3S)-hexahydro-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-1-oxohexyl]-3-pyridazinyl]carbonyl]amino]-2-methylbutyl]-5,6,7,8-tetrahydro-, inner sal t [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -4.03
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.12
ACD/LogD (pH 7.4): -2.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.10
Polar Surface Area: 160 Å2
Polarizability:
Surface Tension:
Molar Volume:

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