(6R,7R)-7-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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

C34H28Cl2FN5O7S2 — CID 173172418

About (6R,7R)-7-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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 173172418) has the molecular formula C34H28Cl2FN5O7S2 and a molecular weight of 772.66 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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: 173172418
• Molecular Formula: C34H28Cl2FN5O7S2
• Molecular Weight: 772.66 g/mol
• Exact Mass: 771.08
• IUPAC Name: (6R,7R)-7-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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: O=C(C[n+]1ccc(CN2CCC(=CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)CSc5cc(Cl)cc(Cl)c5)[C@H]4SC3)C2=O)cc1)Nc1ccc(O)c(F)c1
• InChI: InChI=1S/C34H28Cl2FN5O7S2/c35-21-10-22(36)12-24(11-21)50-17-28(45)39-29-32(47)42-30(34(48)49)20(16-51-33(29)42)9-19-5-8-41(31(19)46)14-18-3-6-40(7-4-18)15-27(44)38-23-1-2-26(43)25(37)13-23/h1-4,6-7,9-13,29,33H,5,8,14-17H2,(H3-,38,39,43,44,45,48,49)/t29-,33-/m1/s1
• InChIKey: BXAUHJCESUDDNF-CYTLCNBWSA-N
• XLogP: 2.62
• TPSA: 163.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.66
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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 173172418) is (6R,7R)-7-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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 O=C(C[n+]1ccc(CN2CCC(=CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)CSc5cc(Cl)cc(Cl)c5)[C@H]4SC3)C2=O)cc1)Nc1ccc(O)c(F)c1.

What is the InChIKey of (6R,7R)-7-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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 BXAUHJCESUDDNF-CYTLCNBWSA-N. The full InChI is InChI=1S/C34H28Cl2FN5O7S2/c35-21-10-22(36)12-24(11-21)50-17-28(45)39-29-32(47)42-30(34(48)49)20(16-51-33(29)42)9-19-5-8-41(31(19)46)14-18-3-6-40(7-4-18)15-27(44)38-23-1-2-26(43)25(37)13-23/h1-4,6-7,9-13,29,33H,5,8,14-17H2,(H3-,38,39,43,44,45,48,49)/t29-,33-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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 772.66 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(3,5-dichlorophenyl)sulfanylacetyl]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 173172418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).