tert-butyl 2-[5-[4-[4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C36H47N5O5 — CID 66741530

About tert-butyl 2-[5-[4-[4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[4-[4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 66741530) has the molecular formula C36H47N5O5 and a molecular weight of 629.80 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-[4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[4-[4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 66741530
• Molecular Formula: C36H47N5O5
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.36
• IUPAC Name: tert-butyl 2-[5-[4-[4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(NC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1
• InChI: InChI=1S/C36H47N5O5/c1-23(38-32(42)30-11-9-21-41(30)34(44)46-36(5,6)7)24-12-14-25(15-13-24)26-16-18-27(19-17-26)28-22-37-31(39-28)29-10-8-20-40(29)33(43)45-35(2,3)4/h12-19,22-23,29-30H,8-11,20-21H2,1-7H3,(H,37,39)(H,38,42)
• InChIKey: KMBPFKPZTPOPPW-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[5-[4-[4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 66741530) is tert-butyl 2-[5-[4-[4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[5-[4-[4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(NC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1.

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

The InChIKey is KMBPFKPZTPOPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O5/c1-23(38-32(42)30-11-9-21-41(30)34(44)46-36(5,6)7)24-12-14-25(15-13-24)26-16-18-27(19-17-26)28-22-37-31(39-28)29-10-8-20-40(29)33(43)45-35(2,3)4/h12-19,22-23,29-30H,8-11,20-21H2,1-7H3,(H,37,39)(H,38,42).

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

tert-butyl 2-[5-[4-[4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 629.80 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[4-[4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66741530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).