(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H27N8O8S2+ — CID 173319661

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173319661) has the molecular formula C30H27N8O8S2+ and a molecular weight of 691.73 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173319661
• Molecular Formula: C30H27N8O8S2+
• Molecular Weight: 691.73 g/mol
• Exact Mass: 691.14
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(=C4CCNC4=O)c4ccc[n+](CC(=O)Nc5ccc(O)cc5)c4)CS[C@H]23)cs1
• InChI: InChI=1S/C30H26N8O8S2/c31-30-34-19(13-48-30)22(36-46)26(42)35-23-27(43)38-24(29(44)45)18(12-47-28(23)38)21(17-7-8-32-25(17)41)14-2-1-9-37(10-14)11-20(40)33-15-3-5-16(39)6-4-15/h1-6,9-10,13,23,28H,7-8,11-12H2,(H7-,31,32,33,34,35,36,39,40,41,42,44,45,46)/p+1/t23-,28-/m1/s1
• InChIKey: NPEGWTUDVIRAEK-QDPGVEIFSA-O
• XLogP: 0.25
• TPSA: 240.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.73
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173319661) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)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-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(=C4CCNC4=O)c4ccc[n+](CC(=O)Nc5ccc(O)cc5)c4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NPEGWTUDVIRAEK-QDPGVEIFSA-O. The full InChI is InChI=1S/C30H26N8O8S2/c31-30-34-19(13-48-30)22(36-46)26(42)35-23-27(43)38-24(29(44)45)18(12-47-28(23)38)21(17-7-8-32-25(17)41)14-2-1-9-37(10-14)11-20(40)33-15-3-5-16(39)6-4-15/h1-6,9-10,13,23,28H,7-8,11-12H2,(H7-,31,32,33,34,35,36,39,40,41,42,44,45,46)/p+1/t23-,28-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 691.73 g/mol, XLogP of 0.25, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173319661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).