tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C45H61N7O5Si — CID 58316494

About tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58316494) has the molecular formula C45H61N7O5Si and a molecular weight of 808.11 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58316494
• Molecular Formula: C45H61N7O5Si
• Molecular Weight: 808.11 g/mol
• Exact Mass: 807.45
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1cn(COCC[Si](C)(C)C)c2c(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)c12
• InChI: InChI=1S/C45H61N7O5Si/c1-29-27-50(28-55-23-24-58(8,9)10)39-33(35-26-47-41(49-35)37-14-12-22-52(37)43(54)57-45(5,6)7)20-19-32(38(29)39)30-15-17-31(18-16-30)34-25-46-40(48-34)36-13-11-21-51(36)42(53)56-44(2,3)4/h15-20,25-27,36-37H,11-14,21-24,28H2,1-10H3,(H,46,48)(H,47,49)/t36-,37-/m0/s1
• InChIKey: MHTVNIDWVBYYDT-BCRBLDSWSA-N
• XLogP: 10.85
• TPSA: 130.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.11
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
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 (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58316494) is tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is Cc1cn(COCC[Si](C)(C)C)c2c(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)c12.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is MHTVNIDWVBYYDT-BCRBLDSWSA-N. The full InChI is InChI=1S/C45H61N7O5Si/c1-29-27-50(28-55-23-24-58(8,9)10)39-33(35-26-47-41(49-35)37-14-12-22-52(37)43(54)57-45(5,6)7)20-19-32(38(29)39)30-15-17-31(18-16-30)34-25-46-40(48-34)36-13-11-21-51(36)42(53)56-44(2,3)4/h15-20,25-27,36-37H,11-14,21-24,28H2,1-10H3,(H,46,48)(H,47,49)/t36-,37-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 808.11 g/mol, XLogP of 10.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[3-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58316494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).