(6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H23BrN2O6S — CID 154476743

About (6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154476743) has the molecular formula C24H23BrN2O6S and a molecular weight of 547.43 g/mol. Its IUPAC name is (6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154476743
• Molecular Formula: C24H23BrN2O6S
• Molecular Weight: 547.43 g/mol
• Exact Mass: 546.05
• IUPAC Name: (6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1ccc(CC2C(CBr)=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3S2=O)cc1
• InChI: InChI=1S/C24H23BrN2O6S/c1-33-16-9-7-15(8-10-16)11-18-17(13-25)21(24(30)31)27-22(29)20(23(27)34(18)32)26-19(28)12-14-5-3-2-4-6-14/h2-10,18,20,23H,11-13H2,1H3,(H,26,28)(H,30,31)/t18?,20?,23-,34?/m1/s1
• InChIKey: XKZYLRFSUHVIIV-GWFOCWDHSA-N
• XLogP: 2.00
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154476743) is (6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc(CC2C(CBr)=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3S2=O)cc1.

What is the InChIKey of (6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XKZYLRFSUHVIIV-GWFOCWDHSA-N. The full InChI is InChI=1S/C24H23BrN2O6S/c1-33-16-9-7-15(8-10-16)11-18-17(13-25)21(24(30)31)27-22(29)20(23(27)34(18)32)26-19(28)12-14-5-3-2-4-6-14/h2-10,18,20,23H,11-13H2,1H3,(H,26,28)(H,30,31)/t18?,20?,23-,34?/m1/s1.

What are the key properties of (6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 547.43 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154476743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).