(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H30ClN8O10S2+ — CID 88912712

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88912712) has the molecular formula C32H30ClN8O10S2+ and a molecular weight of 786.22 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88912712
• Molecular Formula: C32H30ClN8O10S2+
• Molecular Weight: 786.22 g/mol
• Exact Mass: 785.12
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cc4ccc(CNC(=O)c5ccc(O)c(O)c5Cl)cn4c3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C32H29ClN8O10S2/c1-32(2,30(49)50)51-38-21(18-12-53-31(34)36-18)26(45)37-22-27(46)41-23(29(47)48)15(11-52-28(22)41)9-39-10-16-4-3-14(8-40(16)13-39)7-35-25(44)17-5-6-19(42)24(43)20(17)33/h3-6,8,10,12-13,22,28H,7,9,11H2,1-2H3,(H7-,34,35,36,37,38,42,43,44,45,47,48,49,50)/p+1/t22-,28-/m1/s1
• InChIKey: CZBJMVAOXVUZRN-SKCUWOTOSA-O
• XLogP: 1.28
• TPSA: 262.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.22
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	7
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_1', '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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88912712) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cc4ccc(CNC(=O)c5ccc(O)c(O)c5Cl)cn4c3)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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CZBJMVAOXVUZRN-SKCUWOTOSA-O. The full InChI is InChI=1S/C32H29ClN8O10S2/c1-32(2,30(49)50)51-38-21(18-12-53-31(34)36-18)26(45)37-22-27(46)41-23(29(47)48)15(11-52-28(22)41)9-39-10-16-4-3-14(8-40(16)13-39)7-35-25(44)17-5-6-19(42)24(43)20(17)33/h3-6,8,10,12-13,22,28H,7,9,11H2,1-2H3,(H7-,34,35,36,37,38,42,43,44,45,47,48,49,50)/p+1/t22-,28-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 786.22 g/mol, XLogP of 1.28, 12 rotatable bonds, 7 hydrogen bond donors, and 14 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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[6-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]imidazo[1,5-a]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88912712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).