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

C36H46N6O4 — CID 70831309

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

tert-butyl 2-[2-[4-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 70831309) has the molecular formula C36H46N6O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[4-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-5-yl]pyrrolidine-1-carboxylate
• PubChem CID: 70831309
• Molecular Formula: C36H46N6O4
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.36
• IUPAC Name: tert-butyl 2-[2-[4-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-5-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1cnc(-c2ccc(-c3ccc(C4=NCC(C5CCCN5C(=O)OC(C)(C)C)N4)cc3)cc2)[nH]1
• InChI: InChI=1S/C36H46N6O4/c1-35(2,3)45-33(43)41-19-7-9-29(41)27-21-37-31(39-27)25-15-11-23(12-16-25)24-13-17-26(18-14-24)32-38-22-28(40-32)30-10-8-20-42(30)34(44)46-36(4,5)6/h11-18,21,28-30H,7-10,19-20,22H2,1-6H3,(H,37,39)(H,38,40)
• InChIKey: VOOBVLBKXKFHOH-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 112.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[2-[4-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-5-yl]pyrrolidine-1-carboxylate (CID 70831309) is tert-butyl 2-[2-[4-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-5-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[4-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-5-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[4-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cnc(-c2ccc(-c3ccc(C4=NCC(C5CCCN5C(=O)OC(C)(C)C)N4)cc3)cc2)[nH]1.

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

The InChIKey is VOOBVLBKXKFHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O4/c1-35(2,3)45-33(43)41-19-7-9-29(41)27-21-37-31(39-27)25-15-11-23(12-16-25)24-13-17-26(18-14-24)32-38-22-28(40-32)30-10-8-20-42(30)34(44)46-36(4,5)6/h11-18,21,28-30H,7-10,19-20,22H2,1-6H3,(H,37,39)(H,38,40).

What are the key properties of tert-butyl 2-[2-[4-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-5-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[2-[4-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 626.80 g/mol, XLogP of 6.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[4-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70831309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).