2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid

C41H47N7O9S — CID 91230087

About 2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid

2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid (PubChem CID 91230087) has the molecular formula C41H47N7O9S and a molecular weight of 813.93 g/mol. Its IUPAC name is 2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid
• PubChem CID: 91230087
• Molecular Formula: C41H47N7O9S
• Molecular Weight: 813.93 g/mol
• Exact Mass: 813.32
• IUPAC Name: 2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid
• SMILES: [H]/N=N/C(c1ccc(C(=O)N(CNC(=O)C2Cc3ccc(cc3)OCCCC(C(=O)NO)C(CC(C)C)C(=O)N2)Cc2ccccc2)cn1)c1ccccc1S(=O)(=O)O
• InChI: InChI=1S/C41H47N7O9S/c1-26(2)21-33-31(39(50)47-53)12-8-20-57-30-17-14-27(15-18-30)22-35(45-38(33)49)40(51)44-25-48(24-28-9-4-3-5-10-28)41(52)29-16-19-34(43-23-29)37(46-42)32-11-6-7-13-36(32)58(54,55)56/h3-7,9-11,13-19,23,26,31,33,35,37,42,53H,8,12,20-22,24-25H2,1-2H3,(H,44,51)(H,45,49)(H,47,50)(H,54,55,56)/b46-42+
• InChIKey: BZGNACFMMPKQCT-IFJLIMJSSA-N
• XLogP: 4.85
• TPSA: 240.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.93
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid?

The IUPAC name of 2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid (CID 91230087) is 2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid?

The canonical SMILES for 2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid is [H]/N=N/C(c1ccc(C(=O)N(CNC(=O)C2Cc3ccc(cc3)OCCCC(C(=O)NO)C(CC(C)C)C(=O)N2)Cc2ccccc2)cn1)c1ccccc1S(=O)(=O)O.

What is the InChIKey of 2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid?

The InChIKey is BZGNACFMMPKQCT-IFJLIMJSSA-N. The full InChI is InChI=1S/C41H47N7O9S/c1-26(2)21-33-31(39(50)47-53)12-8-20-57-30-17-14-27(15-18-30)22-35(45-38(33)49)40(51)44-25-48(24-28-9-4-3-5-10-28)41(52)29-16-19-34(43-23-29)37(46-42)32-11-6-7-13-36(32)58(54,55)56/h3-7,9-11,13-19,23,26,31,33,35,37,42,53H,8,12,20-22,24-25H2,1-2H3,(H,44,51)(H,45,49)(H,47,50)(H,54,55,56)/b46-42+.

What are the key properties of 2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid?

2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid has a molecular weight of 813.93 g/mol, XLogP of 4.85, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[benzyl-[[[6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]carbamoyl]-2-pyridinyl]-diazenylmethyl]benzenesulfonic acid is sourced from PubChem (CID 91230087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).