tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C35H38N6O3 — CID 130415039

About tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 130415039) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 130415039
• Molecular Formula: C35H38N6O3
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.30
• IUPAC Name: tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CCCNCc1ncc(-c2ccc3c(c2)oc2cc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc23)[nH]1
• InChI: InChI=1S/C35H38N6O3/c1-5-14-36-20-32-37-19-28(38-32)23-9-12-25-24-11-8-22(17-30(24)43-31(25)18-23)21-10-13-26-27(16-21)40-33(39-26)29-7-6-15-41(29)34(42)44-35(2,3)4/h8-13,16-19,29,36H,5-7,14-15,20H2,1-4H3,(H,37,38)(H,39,40)/t29-/m0/s1
• InChIKey: INNWEQYPFHEZNU-LJAQVGFWSA-N
• XLogP: 8.09
• TPSA: 112.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 130415039) is tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CCCNCc1ncc(-c2ccc3c(c2)oc2cc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc23)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is INNWEQYPFHEZNU-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-5-14-36-20-32-37-19-28(38-32)23-9-12-25-24-11-8-22(17-30(24)43-31(25)18-23)21-10-13-26-27(16-21)40-33(39-26)29-7-6-15-41(29)34(42)44-35(2,3)4/h8-13,16-19,29,36H,5-7,14-15,20H2,1-4H3,(H,37,38)(H,39,40)/t29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 590.73 g/mol, XLogP of 8.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130415039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).