2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C32H38N7O9S2+ — CID 89407959

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 89407959) has the molecular formula C32H38N7O9S2+ and a molecular weight of 728.83 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 89407959
• Molecular Formula: C32H38N7O9S2+
• Molecular Weight: 728.83 g/mol
• Exact Mass: 728.22
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C=O)=C(C[N+]3(C)[C@@H]4CC[C@H]3CC(NC(=O)c3cccc(O)c3O)C4)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C32H37N7O9S2/c1-32(2,30(46)47)48-37-23(20-14-50-31(33)35-20)27(44)36-24-28(45)38-21(12-40)15(13-49-29(24)38)11-39(3)17-7-8-18(39)10-16(9-17)34-26(43)19-5-4-6-22(41)25(19)42/h4-6,12,14,16-18,24,29H,7-11,13H2,1-3H3,(H6-,33,34,35,36,37,41,42,43,44,46,47)/p+1/t16?,17-,18+,24-,29-,39?/m1/s1
• InChIKey: JYLIJNDCAKFDEL-IBTYUBIKSA-O
• XLogP: 1.14
• TPSA: 233.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.83
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 89407959) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C=O)=C(C[N+]3(C)[C@@H]4CC[C@H]3CC(NC(=O)c3cccc(O)c3O)C4)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is JYLIJNDCAKFDEL-IBTYUBIKSA-O. The full InChI is InChI=1S/C32H37N7O9S2/c1-32(2,30(46)47)48-37-23(20-14-50-31(33)35-20)27(44)36-24-28(45)38-21(12-40)15(13-49-29(24)38)11-39(3)17-7-8-18(39)10-16(9-17)34-26(43)19-5-4-6-22(41)25(19)42/h4-6,12,14,16-18,24,29H,7-11,13H2,1-3H3,(H6-,33,34,35,36,37,41,42,43,44,46,47)/p+1/t16?,17-,18+,24-,29-,39?/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 728.83 g/mol, XLogP of 1.14, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[(1R,5S)-3-[(2,3-dihydroxybenzoyl)amino]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 89407959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).