(6R,7R)-7-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H25N5O6S2 — CID 69467799

About (6R,7R)-7-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69467799) has the molecular formula C28H25N5O6S2 and a molecular weight of 591.67 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-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-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 69467799
• Molecular Formula: C28H25N5O6S2
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.12
• IUPAC Name: (6R,7R)-7-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CSc1nc2ccccc2[nH]1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(Cc4ccc(O)cc4)C3=O)CS[C@H]12
• InChI: InChI=1S/C28H25N5O6S2/c34-18-7-5-15(6-8-18)12-32-10-9-16(24(32)36)11-17-13-40-26-22(25(37)33(26)23(17)27(38)39)31-21(35)14-41-28-29-19-3-1-2-4-20(19)30-28/h1-8,11,22,26,34H,9-10,12-14H2,(H,29,30)(H,31,35)(H,38,39)/b16-11+/t22-,26-/m1/s1
• InChIKey: QANRCNFYOSPQSB-SGYCOCKASA-N
• XLogP: 2.46
• TPSA: 155.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-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-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69467799) is (6R,7R)-7-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-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-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-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-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1nc2ccccc2[nH]1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(Cc4ccc(O)cc4)C3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QANRCNFYOSPQSB-SGYCOCKASA-N. The full InChI is InChI=1S/C28H25N5O6S2/c34-18-7-5-15(6-8-18)12-32-10-9-16(24(32)36)11-17-13-40-26-22(25(37)33(26)23(17)27(38)39)31-21(35)14-41-28-29-19-3-1-2-4-20(19)30-28/h1-8,11,22,26,34H,9-10,12-14H2,(H,29,30)(H,31,35)(H,38,39)/b16-11+/t22-,26-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-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 591.67 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-[1-[(4-hydroxyphenyl)methyl]-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 69467799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).