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

C34H32N5O7S2+ — CID 86757443

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

(6R,7R)-3-[(E)-[1-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 86757443) has the molecular formula C34H32N5O7S2+ and a molecular weight of 686.79 g/mol. Its IUPAC name is (6R,7R)-3-[(E)-[1-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(E)-[1-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 86757443
• Molecular Formula: C34H32N5O7S2+
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.17
• IUPAC Name: (6R,7R)-3-[(E)-[1-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(C[n+]1ccc(CN2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)CSc5ccccc5)[C@H]4SC3)C2=O)cc1)Nc1ccc(O)cc1
• InChI: InChI=1S/C34H31N5O7S2/c40-25-8-6-24(7-9-25)35-27(41)18-37-13-10-21(11-14-37)17-38-15-12-22(31(38)43)16-23-19-48-33-29(32(44)39(33)30(23)34(45)46)36-28(42)20-47-26-4-2-1-3-5-26/h1-11,13-14,16,29,33H,12,15,17-20H2,(H3-,35,36,40,41,42,45,46)/p+1/b22-16+/t29-,33-/m1/s1
• InChIKey: XDHDDOCHNATIPR-SAVZJEASSA-O
• XLogP: 2.51
• TPSA: 160.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-3-[(E)-[1-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[(E)-[1-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 86757443) is (6R,7R)-3-[(E)-[1-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-[(E)-[1-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(C[n+]1ccc(CN2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)CSc5ccccc5)[C@H]4SC3)C2=O)cc1)Nc1ccc(O)cc1.

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

The InChIKey is XDHDDOCHNATIPR-SAVZJEASSA-O. The full InChI is InChI=1S/C34H31N5O7S2/c40-25-8-6-24(7-9-25)35-27(41)18-37-13-10-21(11-14-37)17-38-15-12-22(31(38)43)16-23-19-48-33-29(32(44)39(33)30(23)34(45)46)36-28(42)20-47-26-4-2-1-3-5-26/h1-11,13-14,16,29,33H,12,15,17-20H2,(H3-,35,36,40,41,42,45,46)/p+1/b22-16+/t29-,33-/m1/s1.

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

(6R,7R)-3-[(E)-[1-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 686.79 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(E)-[1-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 86757443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).