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

C38H48N6O4 — CID 74409491

About tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 74409491) has the molecular formula C38H48N6O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 74409491
• Molecular Formula: C38H48N6O4
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.37
• IUPAC Name: tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H48N6O4/c1-23-9-19-31(43(23)35(45)47-37(3,4)5)33-39-21-29(41-33)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-40-34(42-30)32-20-10-24(2)44(32)36(46)48-38(6,7)8/h11-18,21-24,31-32H,9-10,19-20H2,1-8H3,(H,39,41)(H,40,42)
• InChIKey: JJONYMLXLUZIAY-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 74409491) is tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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)N1C(=O)OC(C)(C)C.

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

The InChIKey is JJONYMLXLUZIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O4/c1-23-9-19-31(43(23)35(45)47-37(3,4)5)33-39-21-29(41-33)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-40-34(42-30)32-20-10-24(2)44(32)36(46)48-38(6,7)8/h11-18,21-24,31-32H,9-10,19-20H2,1-8H3,(H,39,41)(H,40,42).

What are the key properties of tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 652.84 g/mol, XLogP of 9.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 74409491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).