benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H35NO4S3Si — CID 10839524

About benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10839524) has the molecular formula C23H35NO4S3Si and a molecular weight of 513.82 g/mol. Its IUPAC name is benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 10839524
• Molecular Formula: C23H35NO4S3Si
• Molecular Weight: 513.82 g/mol
• Exact Mass: 513.15
• IUPAC Name: benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CSC1(SC)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H35NO4S3Si/c1-15(28-32(7,8)22(2,3)4)17-19(25)24-18(23(29-5,30-6)31-20(17)24)21(26)27-14-16-12-10-9-11-13-16/h9-13,15,17-18,20H,14H2,1-8H3/t15-,17+,18+,20-/m1/s1
• InChIKey: FXZKQBLYAPLSRK-HGKSCXNLSA-N
• XLogP: 5.42
• TPSA: 55.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.82
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10839524) is benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CSC1(SC)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is FXZKQBLYAPLSRK-HGKSCXNLSA-N. The full InChI is InChI=1S/C23H35NO4S3Si/c1-15(28-32(7,8)22(2,3)4)17-19(25)24-18(23(29-5,30-6)31-20(17)24)21(26)27-14-16-12-10-9-11-13-16/h9-13,15,17-18,20H,14H2,1-8H3/t15-,17+,18+,20-/m1/s1.

What are the key properties of benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 513.82 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-bis(methylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10839524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).