benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

C53H74N6O6Si2 — CID 58371726

About benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58371726) has the molecular formula C53H74N6O6Si2 and a molecular weight of 947.38 g/mol. Its IUPAC name is benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58371726
• Molecular Formula: C53H74N6O6Si2
• Molecular Weight: 947.38 g/mol
• Exact Mass: 946.52
• IUPAC Name: benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CCc1c(-c2ccc(-c3ccc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5C(=O)OCc5ccccc5)n4)cc3)cc2)nc(C2CCCN2C(=O)OC(C)(C)C)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C53H74N6O6Si2/c1-11-45-48(55-50(59(45)38-63-32-34-67(8,9)10)47-20-16-30-58(47)52(61)65-53(2,3)4)43-27-23-41(24-28-43)40-21-25-42(26-22-40)44-35-56(37-62-31-33-66(5,6)7)49(54-44)46-19-15-29-57(46)51(60)64-36-39-17-13-12-14-18-39/h12-14,17-18,21-28,35,46-47H,11,15-16,19-20,29-34,36-38H2,1-10H3/t46-,47?/m0/s1
• InChIKey: RTHHPTXUZMJQPI-XTCXTYGJSA-N
• XLogP: 12.81
• TPSA: 113.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.38
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58371726) is benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is CCc1c(-c2ccc(-c3ccc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5C(=O)OCc5ccccc5)n4)cc3)cc2)nc(C2CCCN2C(=O)OC(C)(C)C)n1COCC[Si](C)(C)C.

What is the InChIKey of benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is RTHHPTXUZMJQPI-XTCXTYGJSA-N. The full InChI is InChI=1S/C53H74N6O6Si2/c1-11-45-48(55-50(59(45)38-63-32-34-67(8,9)10)47-20-16-30-58(47)52(61)65-53(2,3)4)43-27-23-41(24-28-43)40-21-25-42(26-22-40)44-35-56(37-62-31-33-66(5,6)7)49(54-44)46-19-15-29-57(46)51(60)64-36-39-17-13-12-14-18-39/h12-14,17-18,21-28,35,46-47H,11,15-16,19-20,29-34,36-38H2,1-10H3/t46-,47?/m0/s1.

What are the key properties of benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 947.38 g/mol, XLogP of 12.81, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[4-[4-[4-[5-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58371726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).