tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate

C29H34N6O2 — CID 173480498

About tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate

tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate (PubChem CID 173480498) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate
• PubChem CID: 173480498
• Molecular Formula: C29H34N6O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.27
• IUPAC Name: tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate
• SMILES: CC(NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C29H34N6O2/c1-18(33-28(36)37-29(2,3)4)26-31-16-24(34-26)21-11-7-19(8-12-21)20-9-13-22(14-10-20)25-17-32-27(35-25)23-6-5-15-30-23/h7-14,16-18,23,30H,5-6,15H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/t18?,23-/m0/s1
• InChIKey: QDKQEWNMJTZTRQ-IMMUGOHXSA-N
• XLogP: 6.14
• TPSA: 107.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate (CID 173480498) is tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate?

The InChIKey is QDKQEWNMJTZTRQ-IMMUGOHXSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-18(33-28(36)37-29(2,3)4)26-31-16-24(34-26)21-11-7-19(8-12-21)20-9-13-22(14-10-20)25-17-32-27(35-25)23-6-5-15-30-23/h7-14,16-18,23,30H,5-6,15H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/t18?,23-/m0/s1.

What are the key properties of tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate?

tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate has a molecular weight of 498.63 g/mol, XLogP of 6.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 173480498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).