tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate

C52H73N8O6Si2+ — CID 58501785

About tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58501785) has the molecular formula C52H73N8O6Si2+ and a molecular weight of 962.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58501785
• Molecular Formula: C52H73N8O6Si2+
• Molecular Weight: 962.38 g/mol
• Exact Mass: 961.52
• IUPAC Name: tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc4cc(-c5cnc6c(c5)[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)[n+]6COCC[Si](C)(C)C)ccc4c3)cnc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C52H72N8O6Si2/c1-51(2,3)65-49(61)57-21-13-15-43(57)47-55-41-29-39(31-53-45(41)59(47)33-63-23-25-67(7,8)9)37-19-17-36-28-38(20-18-35(36)27-37)40-30-42-46(54-32-40)60(34-64-24-26-68(10,11)12)48(56-42)44-16-14-22-58(44)50(62)66-52(4,5)6/h17-20,27-32,43-44H,13-16,21-26,33-34H2,1-12H3/p+1/t43-,44-/m0/s1
• InChIKey: ZZKXVWMAEUOBAG-CXNSMIOJSA-O
• XLogP: 11.85
• TPSA: 140.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.38
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate (CID 58501785) is tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc4cc(-c5cnc6c(c5)[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)[n+]6COCC[Si](C)(C)C)ccc4c3)cnc2n1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is ZZKXVWMAEUOBAG-CXNSMIOJSA-O. The full InChI is InChI=1S/C52H72N8O6Si2/c1-51(2,3)65-49(61)57-21-13-15-43(57)47-55-41-29-39(31-53-45(41)59(47)33-63-23-25-67(7,8)9)37-19-17-36-28-38(20-18-35(36)27-37)40-30-42-46(54-32-40)60(34-64-24-26-68(10,11)12)48(56-42)44-16-14-22-58(44)50(62)66-52(4,5)6/h17-20,27-32,43-44H,13-16,21-26,33-34H2,1-12H3/p+1/t43-,44-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 962.38 g/mol, XLogP of 11.85, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58501785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).