ChemSpider 2D Image | (2Z,4S,5R)-N-{4-[(2,3-Dihydroxybenzoyl)amino]butyl}-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-5-methyl-2-(6-oxo-2,4-cyclohexadien-1-ylidene)-1,3-oxazolidine-4-carboxamide | C32H36N4O9

(2Z,4S,5R)-N-{4-[(2,3-Dihydroxybenzoyl)amino]butyl}-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-5-methyl-2-(6-oxo-2,4-cyclohexadien-1-ylidene)-1,3-oxazolidine-4-carboxamide

  • Molecular FormulaC32H36N4O9
  • Average mass620.650 Da
  • Monoisotopic mass620.248230 Da
  • ChemSpider ID4589175

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2Z,4S,5R)-N-{4-[(2,3-Dihydroxybenzoyl)amino]butyl}-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-5-methyl-2-(6-oxo-2,4-cyclohexadien-1-yliden)-1,3-oxazolidin-4-carboxamid [German] [ACD/IUPAC Name]
(2Z,4S,5R)-N-{4-[(2,3-Dihydroxybenzoyl)amino]butyl}-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-5-methyl-2-(6-oxo-2,4-cyclohexadien-1-ylidene)-1,3-oxazolidine-4-carboxamide [ACD/IUPAC Name]
(2Z,4S,5R)-N-{4-[(2,3-Dihydroxybenzoyl)amino]butyl}-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-5-méthyl-2-(6-oxo-2,4-cyclohexadién-1-ylidène)-1,3-oxazolidine-4-carboxamide [French] [ACD/IUPAC Name]
4-Oxazolidinecarboxamide, N-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-5-methyl-2-(6-oxo-2,4-cyclohexadien-1-ylidene)-, (2Z,4S,5R)- [ACD/Index Name]
4-Oxazolecarboxamide, N-(4-((2,3-dihydroxybenzoyl)amino)butyl)-N-(3-((2,3-dihydroxybenzoyl)amino)propyl)-4,5-dihydro-2-(2-hydroxyphenyl)-5-methyl-, (4S-trans)-
74149-70-5 [RN]
Ferric parabactin
N-[3-(N-{4-[(2,3-DIHYDROXYPHENYL)FORMAMIDO]BUTYL}-1-[(4S,5R)-5-METHYL-2-[(1Z)-6-OXOCYCLOHEXA-2,4-DIEN-1-YLIDENE]-1,3-OXAZOLIDIN-4-YL]FORMAMIDO)PROPYL]-2,3-DIHYDROXYBENZAMIDE
Parabactin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 911.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.1±3.0 kJ/mol
Flash Point: 505.1±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 162.8±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.37
ACD/KOC (pH 5.5): 279.03
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 13.34
ACD/KOC (pH 7.4): 202.61
Polar Surface Area: 198 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 449.0±3.0 cm3

Click to predict properties on the Chemicalize site


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