tert-butyl 2-[[4-[4-[2-[1-(tert-butylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C35H46N6O4 — CID 66620424

About tert-butyl 2-[[4-[4-[2-[1-(tert-butylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-[4-[2-[1-(tert-butylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 66620424) has the molecular formula C35H46N6O4 and a molecular weight of 614.79 g/mol. Its IUPAC name is tert-butyl 2-[[4-[4-[2-[1-(tert-butylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[4-[2-[1-(tert-butylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 66620424
• Molecular Formula: C35H46N6O4
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.36
• IUPAC Name: tert-butyl 2-[[4-[4-[2-[1-(tert-butylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)NC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(CNC(=O)C4CCCN4C(=O)OC(C)(C)C)cc3)cc2)[nH]1
• InChI: InChI=1S/C35H46N6O4/c1-34(2,3)39-32(43)40-19-7-9-28(40)30-36-22-27(38-30)26-17-15-25(16-18-26)24-13-11-23(12-14-24)21-37-31(42)29-10-8-20-41(29)33(44)45-35(4,5)6/h11-18,22,28-29H,7-10,19-21H2,1-6H3,(H,36,38)(H,37,42)(H,39,43)
• InChIKey: VHVURGLUUGKLSM-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[4-[4-[2-[1-(tert-butylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 66620424) is tert-butyl 2-[[4-[4-[2-[1-(tert-butylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[[4-[4-[2-[1-(tert-butylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)NC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(CNC(=O)C4CCCN4C(=O)OC(C)(C)C)cc3)cc2)[nH]1.

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

The InChIKey is VHVURGLUUGKLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O4/c1-34(2,3)39-32(43)40-19-7-9-28(40)30-36-22-27(38-30)26-17-15-25(16-18-26)24-13-11-23(12-14-24)21-37-31(42)29-10-8-20-41(29)33(44)45-35(4,5)6/h11-18,22,28-29H,7-10,19-21H2,1-6H3,(H,36,38)(H,37,42)(H,39,43).

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

tert-butyl 2-[[4-[4-[2-[1-(tert-butylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 614.79 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[4-[2-[1-(tert-butylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66620424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).