tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C46H60N6O5Si — CID 66620381

About tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 66620381) has the molecular formula C46H60N6O5Si and a molecular weight of 805.11 g/mol. Its IUPAC name is tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 66620381
• Molecular Formula: C46H60N6O5Si
• Molecular Weight: 805.11 g/mol
• Exact Mass: 804.44
• IUPAC Name: tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)OC(C)(C)C)n5COCC[Si](C)(C)C)cc4)cc3)cc2[nH]1
• InChI: InChI=1S/C46H60N6O5Si/c1-45(2,3)56-43(53)50-24-10-12-38(50)41-48-36-23-22-35(28-37(36)49-41)33-16-14-31(15-17-33)32-18-20-34(21-19-32)40-29-47-42(52(40)30-55-26-27-58(7,8)9)39-13-11-25-51(39)44(54)57-46(4,5)6/h14-23,28-29,38-39H,10-13,24-27,30H2,1-9H3,(H,48,49)
• InChIKey: HTDMEKBLRXMPPP-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 114.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.11
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 66620381) is tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)OC(C)(C)C)n5COCC[Si](C)(C)C)cc4)cc3)cc2[nH]1.

What is the InChIKey of tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is HTDMEKBLRXMPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N6O5Si/c1-45(2,3)56-43(53)50-24-10-12-38(50)41-48-36-23-22-35(28-37(36)49-41)33-16-14-31(15-17-33)32-18-20-34(21-19-32)40-29-47-42(52(40)30-55-26-27-58(7,8)9)39-13-11-25-51(39)44(54)57-46(4,5)6/h14-23,28-29,38-39H,10-13,24-27,30H2,1-9H3,(H,48,49).

What are the key properties of tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 805.11 g/mol, XLogP of 11.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66620381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).