2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid

C33H37FN7O12S2+ — CID 123454130

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid (PubChem CID 123454130) has the molecular formula C33H37FN7O12S2+ and a molecular weight of 806.83 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
• PubChem CID: 123454130
• Molecular Formula: C33H37FN7O12S2+
• Molecular Weight: 806.83 g/mol
• Exact Mass: 806.19
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
• SMILES: CC1SC2C(NC(=O)C(=NOC(CC(=O)O)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CNC(=O)c3cc(O)c(O)c(F)c3)(CC1)CC2
• InChI: InChI=1S/C33H36FN7O12S2/c1-14-16(11-41-5-2-33(3-6-41,4-7-41)13-36-26(46)15-8-17(34)25(45)19(42)9-15)24(31(51)52)40-28(48)23(29(40)55-14)38-27(47)22(18-12-54-32(35)37-18)39-53-20(30(49)50)10-21(43)44/h8-9,12,14,20,23,29H,2-7,10-11,13H2,1H3,(H8-,35,36,37,38,39,42,43,44,45,46,47,49,50,51,52)/p+1
• InChIKey: PNRUQRAETBROEK-UHFFFAOYSA-O
• XLogP: 0.48
• TPSA: 291.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.83
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', '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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid (CID 123454130) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid.

What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid is CC1SC2C(NC(=O)C(=NOC(CC(=O)O)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CNC(=O)c3cc(O)c(O)c(F)c3)(CC1)CC2.

What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?

The InChIKey is PNRUQRAETBROEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H36FN7O12S2/c1-14-16(11-41-5-2-33(3-6-41,4-7-41)13-36-26(46)15-8-17(34)25(45)19(42)9-15)24(31(51)52)40-28(48)23(29(40)55-14)38-27(47)22(18-12-54-32(35)37-18)39-53-20(30(49)50)10-21(43)44/h8-9,12,14,20,23,29H,2-7,10-11,13H2,1H3,(H8-,35,36,37,38,39,42,43,44,45,46,47,49,50,51,52)/p+1.

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid has a molecular weight of 806.83 g/mol, XLogP of 0.48, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid is sourced from PubChem (CID 123454130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).