(6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H20N4O8S2 — CID 22815612

About (6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22815612) has the molecular formula C22H20N4O8S2 and a molecular weight of 532.56 g/mol. Its IUPAC name is (6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22815612
• Molecular Formula: C22H20N4O8S2
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.07
• IUPAC Name: (6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(CNC(=O)c2ccncc2)CS[C@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N12
• InChI: InChI=1S/C22H20N4O8S2/c27-18(13-6-8-23-9-7-13)24-10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)25-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H,24,27)(H,25,28)(H,30,31)(H,32,33,34)/t15-,17?,21+/m1/s1
• InChIKey: RXRBKXPLMWWXLA-RXNCWWASSA-N
• XLogP: 0.18
• TPSA: 183.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22815612) is (6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CNC(=O)c2ccncc2)CS[C@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N12.

What is the InChIKey of (6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RXRBKXPLMWWXLA-RXNCWWASSA-N. The full InChI is InChI=1S/C22H20N4O8S2/c27-18(13-6-8-23-9-7-13)24-10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)25-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H,24,27)(H,25,28)(H,30,31)(H,32,33,34)/t15-,17?,21+/m1/s1.

What are the key properties of (6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 532.56 g/mol, XLogP of 0.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22815612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).