trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H27N3O4S2Si — CID 22805890

About trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22805890) has the molecular formula C20H27N3O4S2Si and a molecular weight of 465.67 g/mol. Its IUPAC name is trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22805890
• Molecular Formula: C20H27N3O4S2Si
• Molecular Weight: 465.67 g/mol
• Exact Mass: 465.12
• IUPAC Name: trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)N[C@@]1(c2ccccc2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCN)CS[C@H]21
• InChI: InChI=1S/C20H27N3O4S2Si/c1-13(24)22-20(14-8-6-5-7-9-14)18(26)23-16(17(25)27-30(2,3)4)15(28-11-10-21)12-29-19(20)23/h5-9,19H,10-12,21H2,1-4H3,(H,22,24)/t19-,20-/m0/s1
• InChIKey: LUOXPSXUPMUXOT-PMACEKPBSA-N
• XLogP: 2.21
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.67
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22805890) is trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)N[C@@]1(c2ccccc2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCN)CS[C@H]21.

What is the InChIKey of trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LUOXPSXUPMUXOT-PMACEKPBSA-N. The full InChI is InChI=1S/C20H27N3O4S2Si/c1-13(24)22-20(14-8-6-5-7-9-14)18(26)23-16(17(25)27-30(2,3)4)15(28-11-10-21)12-29-19(20)23/h5-9,19H,10-12,21H2,1-4H3,(H,22,24)/t19-,20-/m0/s1.

What are the key properties of trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 465.67 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilyl (6S,7S)-7-acetamido-3-(2-aminoethylsulfanyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22805890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).