(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C37H43N8O11S2+ — CID 118451635

About (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 118451635) has the molecular formula C37H43N8O11S2+ and a molecular weight of 839.93 g/mol. Its IUPAC name is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 118451635
• Molecular Formula: C37H43N8O11S2+
• Molecular Weight: 839.93 g/mol
• Exact Mass: 839.25
• IUPAC Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CNC(=O)c3cn(C)c4cc(O)c(O)cc4c3=O)(CC1)CC2
• InChI: InChI=1S/C37H42N8O11S2/c1-17-20(14-45-8-5-37(6-9-45,7-10-45)16-39-29(49)19-13-43(4)22-12-24(47)23(46)11-18(22)28(19)48)27(33(52)53)44-31(51)26(32(44)58-17)41-30(50)25(21-15-57-35(38)40-21)42-56-36(2,3)34(54)55/h11-13,15,17,26,32H,5-10,14,16H2,1-4H3,(H7-,38,39,40,41,42,46,47,48,49,50,52,53,54,55)/p+1/t17-,26+,32+,37?,45?/m0/s1
• InChIKey: PBTNRABCEQAWDH-MXNHIFPZSA-O
• XLogP: 1.13
• TPSA: 276.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.93
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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 (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 118451635) is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CNC(=O)c3cn(C)c4cc(O)c(O)cc4c3=O)(CC1)CC2.

What is the InChIKey of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PBTNRABCEQAWDH-MXNHIFPZSA-O. The full InChI is InChI=1S/C37H42N8O11S2/c1-17-20(14-45-8-5-37(6-9-45,7-10-45)16-39-29(49)19-13-43(4)22-12-24(47)23(46)11-18(22)28(19)48)27(33(52)53)44-31(51)26(32(44)58-17)41-30(50)25(21-15-57-35(38)40-21)42-56-36(2,3)34(54)55/h11-13,15,17,26,32H,5-10,14,16H2,1-4H3,(H7-,38,39,40,41,42,46,47,48,49,50,52,53,54,55)/p+1/t17-,26+,32+,37?,45?/m0/s1.

What are the key properties of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 839.93 g/mol, XLogP of 1.13, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 118451635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).