(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H37N8O10S2+ — CID 53491988

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 53491988) has the molecular formula C31H37N8O10S2+ and a molecular weight of 745.82 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 53491988
• Molecular Formula: C31H37N8O10S2+
• Molecular Weight: 745.82 g/mol
• Exact Mass: 745.21
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]34CCC(CNC(=O)c5cc(=O)c(O)c[nH]5)(CC3)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C31H36N8O10S2/c1-2-20(28(45)46)49-37-21(17-13-51-30(32)35-17)25(43)36-22-26(44)38-23(29(47)48)15(12-50-27(22)38)11-39-6-3-31(4-7-39,5-8-39)14-34-24(42)16-9-18(40)19(41)10-33-16/h9-10,13,20,22,27H,2-8,11-12,14H2,1H3,(H7-,32,33,34,35,36,37,40,41,42,43,45,46,47,48)/p+1/t20-,22+,27+,31?,39?/m0/s1
• InChIKey: ZBSKKSUCVCGANC-VFGNOEHSSA-O
• XLogP: -0.13
• TPSA: 266.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.82
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 53491988) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]34CCC(CNC(=O)c5cc(=O)c(O)c[nH]5)(CC3)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZBSKKSUCVCGANC-VFGNOEHSSA-O. The full InChI is InChI=1S/C31H36N8O10S2/c1-2-20(28(45)46)49-37-21(17-13-51-30(32)35-17)25(43)36-22-26(44)38-23(29(47)48)15(12-50-27(22)38)11-39-6-3-31(4-7-39,5-8-39)14-34-24(42)16-9-18(40)19(41)10-33-16/h9-10,13,20,22,27H,2-8,11-12,14H2,1H3,(H7-,32,33,34,35,36,37,40,41,42,43,45,46,47,48)/p+1/t20-,22+,27+,31?,39?/m0/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 745.82 g/mol, XLogP of -0.13, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 53491988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).