tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate

C38H49FN6O4SSi — CID 56962094

About tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate (PubChem CID 56962094) has the molecular formula C38H49FN6O4SSi and a molecular weight of 733.00 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
• PubChem CID: 56962094
• Molecular Formula: C38H49FN6O4SSi
• Molecular Weight: 733.00 g/mol
• Exact Mass: 732.33
• IUPAC Name: tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
• SMILES: CS[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OCC[Si](C)(C)C)[nH]5)cc4)c(F)c3)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C38H49FN6O4SSi/c1-38(2,3)49-37(47)45-23-27(50-4)20-33(45)35-41-22-31(43-35)26-14-15-28(29(39)19-26)24-10-12-25(13-11-24)30-21-40-34(42-30)32-9-8-16-44(32)36(46)48-17-18-51(5,6)7/h10-15,19,21-22,27,32-33H,8-9,16-18,20,23H2,1-7H3,(H,40,42)(H,41,43)/t27-,32-,33-/m0/s1
• InChIKey: QICQRZXOVIYBGV-GIBUXBDZSA-N
• XLogP: 9.30
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.00
LogP ≤ 5	9.30
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 tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate (CID 56962094) is tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate is CS[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OCC[Si](C)(C)C)[nH]5)cc4)c(F)c3)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate?

The InChIKey is QICQRZXOVIYBGV-GIBUXBDZSA-N. The full InChI is InChI=1S/C38H49FN6O4SSi/c1-38(2,3)49-37(47)45-23-27(50-4)20-33(45)35-41-22-31(43-35)26-14-15-28(29(39)19-26)24-10-12-25(13-11-24)30-21-40-34(42-30)32-9-8-16-44(32)36(46)48-17-18-51(5,6)7/h10-15,19,21-22,27,32-33H,8-9,16-18,20,23H2,1-7H3,(H,40,42)(H,41,43)/t27-,32-,33-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 733.00 g/mol, XLogP of 9.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 56962094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).