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

C16H14Br2N2O6S — CID 70463814

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

(6R)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70463814) has the molecular formula C16H14Br2N2O6S and a molecular weight of 522.17 g/mol. Its IUPAC name is (6R)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70463814
• Molecular Formula: C16H14Br2N2O6S
• Molecular Weight: 522.17 g/mol
• Exact Mass: 519.89
• IUPAC Name: (6R)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CBr)C(Br)S(=O)[C@H]12
• InChI: InChI=1S/C16H14Br2N2O6S/c17-6-9-12(16(23)24)20-14(22)11(15(20)27(25)13(9)18)19-10(21)7-26-8-4-2-1-3-5-8/h1-5,11,13,15H,6-7H2,(H,19,21)(H,23,24)/t11?,13?,15-,27?/m1/s1
• InChIKey: VLMXFSHWYLNLHR-WWIWNUQKSA-N
• XLogP: 0.94
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.17
LogP ≤ 5	0.94
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)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70463814) is (6R)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CBr)C(Br)S(=O)[C@H]12.

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

The InChIKey is VLMXFSHWYLNLHR-WWIWNUQKSA-N. The full InChI is InChI=1S/C16H14Br2N2O6S/c17-6-9-12(16(23)24)20-14(22)11(15(20)27(25)13(9)18)19-10(21)7-26-8-4-2-1-3-5-8/h1-5,11,13,15H,6-7H2,(H,19,21)(H,23,24)/t11?,13?,15-,27?/m1/s1.

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

(6R)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 522.17 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70463814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).