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

C19H18N4O5S — CID 67722911

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

(6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67722911) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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-amino-3-[(E)-[1-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67722911
• Molecular Formula: C19H18N4O5S
• Molecular Weight: 414.44 g/mol
• Exact Mass: 414.10
• IUPAC Name: (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)c1ccc(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](N)[C@H]4SC3)C2=O)cc1
• InChI: InChI=1S/C19H18N4O5S/c20-13-17(26)23-14(19(27)28)11(8-29-18(13)23)7-10-5-6-22(16(10)25)12-3-1-9(2-4-12)15(21)24/h1-4,7,13,18H,5-6,8,20H2,(H2,21,24)(H,27,28)/b10-7+/t13-,18-/m1/s1
• InChIKey: WPTXYSDEDWYUAR-AFSDHUSUSA-N
• XLogP: 0.03
• TPSA: 147.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.44
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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-amino-3-[(E)-[1-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67722911) is (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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-amino-3-[(E)-[1-(4-carbamoylphenyl)-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-amino-3-[(E)-[1-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)c1ccc(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](N)[C@H]4SC3)C2=O)cc1.

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

The InChIKey is WPTXYSDEDWYUAR-AFSDHUSUSA-N. The full InChI is InChI=1S/C19H18N4O5S/c20-13-17(26)23-14(19(27)28)11(8-29-18(13)23)7-10-5-6-22(16(10)25)12-3-1-9(2-4-12)15(21)24/h1-4,7,13,18H,5-6,8,20H2,(H2,21,24)(H,27,28)/b10-7+/t13-,18-/m1/s1.

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

(6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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 414.44 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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 67722911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).