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

C36H35FN8O8S2 — CID 173319395

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173319395) has the molecular formula C36H35FN8O8S2 and a molecular weight of 790.86 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173319395
• Molecular Formula: C36H35FN8O8S2
• Molecular Weight: 790.86 g/mol
• Exact Mass: 790.20
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C=C4CCN(Cc5cc[n+](CC(=O)Nc6ccc(O)c(F)c6)cc5)C4=O)CS[C@H]23)cs1
• InChI: InChI=1S/C36H35FN8O8S2/c37-24-14-22(5-6-26(24)46)39-27(47)16-43-10-7-19(8-11-43)15-44-12-9-20(32(44)49)13-21-17-54-34-29(33(50)45(34)30(21)35(51)52)41-31(48)28(25-18-55-36(38)40-25)42-53-23-3-1-2-4-23/h5-8,10-11,13-14,18,23,29,34H,1-4,9,12,15-17H2,(H5-,38,39,40,41,42,46,47,48,51,52)/t29-,34-/m1/s1
• InChIKey: ZEOPPNRQORQFPV-ANHUGMMASA-N
• XLogP: 0.92
• TPSA: 223.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.86
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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': '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-cyclopentyloxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173319395) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C=C4CCN(Cc5cc[n+](CC(=O)Nc6ccc(O)c(F)c6)cc5)C4=O)CS[C@H]23)cs1.

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

The InChIKey is ZEOPPNRQORQFPV-ANHUGMMASA-N. The full InChI is InChI=1S/C36H35FN8O8S2/c37-24-14-22(5-6-26(24)46)39-27(47)16-43-10-7-19(8-11-43)15-44-12-9-20(32(44)49)13-21-17-54-34-29(33(50)45(34)30(21)35(51)52)41-31(48)28(25-18-55-36(38)40-25)42-53-23-3-1-2-4-23/h5-8,10-11,13-14,18,23,29,34H,1-4,9,12,15-17H2,(H5-,38,39,40,41,42,46,47,48,51,52)/t29-,34-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 790.86 g/mol, XLogP of 0.92, 12 rotatable bonds, 4 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-cyclopentyloxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173319395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).