trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H22Br2N2O4SSi — CID 67791567

About trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67791567) has the molecular formula C19H22Br2N2O4SSi and a molecular weight of 562.36 g/mol. Its IUPAC name is trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67791567
• Molecular Formula: C19H22Br2N2O4SSi
• Molecular Weight: 562.36 g/mol
• Exact Mass: 559.94
• IUPAC Name: trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[Si](C)(C)OC(=O)C1=C(CBr)C(Br)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12
• InChI: InChI=1S/C19H22Br2N2O4SSi/c1-29(2,3)27-19(26)15-12(10-20)16(21)28-18-14(17(25)23(15)18)22-13(24)9-11-7-5-4-6-8-11/h4-8,14,16,18H,9-10H2,1-3H3,(H,22,24)/t14-,16?,18-/m1/s1
• InChIKey: ZRNAKCVNCJWFPY-OXPKRCOGSA-N
• XLogP: 3.38
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.36
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67791567) is trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[Si](C)(C)OC(=O)C1=C(CBr)C(Br)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12.

What is the InChIKey of trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZRNAKCVNCJWFPY-OXPKRCOGSA-N. The full InChI is InChI=1S/C19H22Br2N2O4SSi/c1-29(2,3)27-19(26)15-12(10-20)16(21)28-18-14(17(25)23(15)18)22-13(24)9-11-7-5-4-6-8-11/h4-8,14,16,18H,9-10H2,1-3H3,(H,22,24)/t14-,16?,18-/m1/s1.

What are the key properties of trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 562.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67791567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).