tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

C50H72N8O6Si2 — CID 57462126

About tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 57462126) has the molecular formula C50H72N8O6Si2 and a molecular weight of 937.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 57462126
• Molecular Formula: C50H72N8O6Si2
• Molecular Weight: 937.35 g/mol
• Exact Mass: 936.51
• IUPAC Name: tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)n5COCC[Si](C)(C)C)ccc4c3)nc2)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C50H72N8O6Si2/c1-49(2,3)63-47(59)55-21-13-15-40(55)45-53-31-42(57(45)33-61-23-25-65(7,8)9)37-19-17-36-28-38(20-18-35(36)27-37)44-51-29-39(30-52-44)43-32-54-46(58(43)34-62-24-26-66(10,11)12)41-16-14-22-56(41)48(60)64-50(4,5)6/h17-20,27-32,40-41H,13-16,21-26,33-34H2,1-12H3/t40-,41-/m0/s1
• InChIKey: DMMOEUMNBDCHCJ-YATWDLPUSA-N
• XLogP: 11.79
• TPSA: 138.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.35
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 57462126) is tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)n5COCC[Si](C)(C)C)ccc4c3)nc2)n1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is DMMOEUMNBDCHCJ-YATWDLPUSA-N. The full InChI is InChI=1S/C50H72N8O6Si2/c1-49(2,3)63-47(59)55-21-13-15-40(55)45-53-31-42(57(45)33-61-23-25-65(7,8)9)37-19-17-36-28-38(20-18-35(36)27-37)44-51-29-39(30-52-44)43-32-54-46(58(43)34-62-24-26-66(10,11)12)41-16-14-22-56(41)48(60)64-50(4,5)6/h17-20,27-32,40-41H,13-16,21-26,33-34H2,1-12H3/t40-,41-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 937.35 g/mol, XLogP of 11.79, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57462126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).