tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C32H41N7O3 — CID 123221925

About tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123221925) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123221925
• Molecular Formula: C32H41N7O3
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.33
• IUPAC Name: tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CN1CCCC1c1nc2ccc(C3CCC(c4ccc5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)N3O)cc2[nH]1
• InChI: InChI=1S/C32H41N7O3/c1-32(2,3)42-31(40)38-16-6-8-28(38)30-34-22-12-10-20(18-24(22)36-30)26-14-13-25(39(26)41)19-9-11-21-23(17-19)35-29(33-21)27-7-5-15-37(27)4/h9-12,17-18,25-28,41H,5-8,13-16H2,1-4H3,(H,33,35)(H,34,36)
• InChIKey: PFAWLCMHUPXERO-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 113.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 123221925) is tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CN1CCCC1c1nc2ccc(C3CCC(c4ccc5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)N3O)cc2[nH]1.

What is the InChIKey of tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is PFAWLCMHUPXERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O3/c1-32(2,3)42-31(40)38-16-6-8-28(38)30-34-22-12-10-20(18-24(22)36-30)26-14-13-25(39(26)41)19-9-11-21-23(17-19)35-29(33-21)27-7-5-15-37(27)4/h9-12,17-18,25-28,41H,5-8,13-16H2,1-4H3,(H,33,35)(H,34,36).

What are the key properties of tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 571.73 g/mol, XLogP of 6.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123221925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).