ChemSpider 2D Image | 4-{[(2S)-8-(Dimethylamino)-5-hydroxy-6-{[N-(2-methyl-2-propanyl)glycyl]amino}-4-oxo-1,2,3,4-tetrahydro-2-naphthalenyl]methyl}-2,5-dihydroxy-3,6-dioxo-1,4-cyclohexadiene-1-carboxamide | C26H32N4O8

4-{[(2S)-8-(Dimethylamino)-5-hydroxy-6-{[N-(2-methyl-2-propanyl)glycyl]amino}-4-oxo-1,2,3,4-tetrahydro-2-naphthalenyl]methyl}-2,5-dihydroxy-3,6-dioxo-1,4-cyclohexadiene-1-carboxamide

  • Molecular FormulaC26H32N4O8
  • Average mass528.554 Da
  • Monoisotopic mass528.221985 Da
  • ChemSpider ID48062693

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,4-Cyclohexadiene-1-carboxamide, 4-[[(2S)-8-(dimethylamino)-6-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,2,3,4-tetrahydro-5-hydroxy-4-oxo-2-naphthalenyl]methyl]-2,5-dihydroxy-3,6-dioxo- [ACD/Index Name]
4-{[(2S)-8-(Diméthylamino)-5-hydroxy-6-{[N-(2-méthyl-2-propanyl)glycyl]amino}-4-oxo-1,2,3,4-tétrahydro-2-naphtalényl]méthyl}-2,5-dihydroxy-3,6-dioxo-1,4-cyclohexadiène-1-carboxamide [French] [ACD/IUPAC Name]
4-{[(2S)-8-(Dimethylamino)-5-hydroxy-6-{[N-(2-methyl-2-propanyl)glycyl]amino}-4-oxo-1,2,3,4-tetrahydro-2-naphthalenyl]methyl}-2,5-dihydroxy-3,6-dioxo-1,4-cyclohexadiene-1-carboxamide [ACD/IUPAC Name]
4-{[(2S)-8-(Dimethylamino)-5-hydroxy-6-{[N-(2-methyl-2-propanyl)glycyl]amino}-4-oxo-1,2,3,4-tetrahydro-2-naphthalinyl]methyl}-2,5-dihydroxy-3,6-dioxo-1,4-cyclohexadien-1-carboxamid [German] [ACD/IUPAC Name]
1268494-46-7 [RN]
4-[[(2S)-6-[[2-(tert-butylamino)acetyl]amino]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carboxamide
4-{[(2S)-6-[2-(tert-butylamino)acetamido]-8-(dimethylamino)-5-hydroxy-4-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]methyl}-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carboxamide
4-{[(2S)-6-[2-(tert-butylamino)acetamido]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl}-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carboxamide
Tigecycline (open C-ring D-ring) Quinone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 833.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.0±3.0 kJ/mol
Flash Point: 457.9±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 136.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -2.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 80.8±3.0 dyne/cm
Molar Volume: 361.2±3.0 cm3

Click to predict properties on the Chemicalize site


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