tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C33H40N6O2 — CID 143848551

About tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 143848551) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 143848551
• Molecular Formula: C33H40N6O2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.32
• IUPAC Name: tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC1CCC(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CCC(C)N6C(=O)OC(C)(C)C)[nH]5)cc4)cc3)[nH]2)N1
• InChI: InChI=1S/C33H40N6O2/c1-20-6-16-26(36-20)30-34-18-27(37-30)24-12-8-22(9-13-24)23-10-14-25(15-11-23)28-19-35-31(38-28)29-17-7-21(2)39(29)32(40)41-33(3,4)5/h8-15,18-21,26,29,36H,6-7,16-17H2,1-5H3,(H,34,37)(H,35,38)
• InChIKey: LIUOVDSUSFRPBJ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 143848551) is tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC1CCC(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CCC(C)N6C(=O)OC(C)(C)C)[nH]5)cc4)cc3)[nH]2)N1.

What is the InChIKey of tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is LIUOVDSUSFRPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O2/c1-20-6-16-26(36-20)30-34-18-27(37-30)24-12-8-22(9-13-24)23-10-14-25(15-11-23)28-19-35-31(38-28)29-17-7-21(2)39(29)32(40)41-33(3,4)5/h8-15,18-21,26,29,36H,6-7,16-17H2,1-5H3,(H,34,37)(H,35,38).

What are the key properties of tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 552.72 g/mol, XLogP of 7.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143848551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).