(6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H16BrN3O4S — CID 70615083

About (6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70615083) has the molecular formula C15H16BrN3O4S and a molecular weight of 414.28 g/mol. Its IUPAC name is (6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70615083
• Molecular Formula: C15H16BrN3O4S
• Molecular Weight: 414.28 g/mol
• Exact Mass: 413.00
• IUPAC Name: (6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Br)CS[C@H]12)C1=CCC=CC1
• InChI: InChI=1S/C15H16BrN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-2,5,9-10,14H,3-4,6,17H2,(H,18,20)(H,22,23)/t9?,10-,14-/m1/s1
• InChIKey: AQHSKVSRERVLAG-WUMONGPASA-N
• XLogP: 0.68
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.28
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70615083) is (6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-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-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Br)CS[C@H]12)C1=CCC=CC1.

What is the InChIKey of (6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AQHSKVSRERVLAG-WUMONGPASA-N. The full InChI is InChI=1S/C15H16BrN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-2,5,9-10,14H,3-4,6,17H2,(H,18,20)(H,22,23)/t9?,10-,14-/m1/s1.

What are the key properties of (6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 414.28 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70615083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).