phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C29H37NO4S2Si — CID 70458224

About phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70458224) has the molecular formula C29H37NO4S2Si and a molecular weight of 555.84 g/mol. Its IUPAC name is phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 70458224
• Molecular Formula: C29H37NO4S2Si
• Molecular Weight: 555.84 g/mol
• Exact Mass: 555.19
• IUPAC Name: phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OSc3ccccc3)=C(SCc3ccccc3)[C@H](C)[C@H]12
• InChI: InChI=1S/C29H37NO4S2Si/c1-19-24-23(20(2)34-37(6,7)29(3,4)5)27(31)30(24)25(26(19)35-18-21-14-10-8-11-15-21)28(32)33-36-22-16-12-9-13-17-22/h8-17,19-20,23-24H,18H2,1-7H3/t19-,20?,23-,24-/m1/s1
• InChIKey: YXYDFLAZRVYDJW-SZLIAQGKSA-N
• XLogP: 7.27
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.84
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70458224) is phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OSc3ccccc3)=C(SCc3ccccc3)[C@H](C)[C@H]12.

What is the InChIKey of phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is YXYDFLAZRVYDJW-SZLIAQGKSA-N. The full InChI is InChI=1S/C29H37NO4S2Si/c1-19-24-23(20(2)34-37(6,7)29(3,4)5)27(31)30(24)25(26(19)35-18-21-14-10-8-11-15-21)28(32)33-36-22-16-12-9-13-17-22/h8-17,19-20,23-24H,18H2,1-7H3/t19-,20?,23-,24-/m1/s1.

What are the key properties of phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 555.84 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70458224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).