tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C35H38N6O2 — CID 67681777

About tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67681777) has the molecular formula C35H38N6O2 and a molecular weight of 574.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 67681777
• Molecular Formula: C35H38N6O2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.31
• IUPAC Name: tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4)cc3)cc2[nH]1
• InChI: InChI=1S/C35H38N6O2/c1-35(2,3)43-34(42)41-19-5-7-31(41)33-38-27-17-16-26(20-29(27)39-33)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30-21-37-32(40-30)28-6-4-18-36-28/h8-17,20-21,28,31,36H,4-7,18-19H2,1-3H3,(H,37,40)(H,38,39)/t28-,31-/m0/s1
• InChIKey: HSSPJLWBIPMVHH-IZEXYCQBSA-N
• XLogP: 7.78
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 67681777) is tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4)cc3)cc2[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is HSSPJLWBIPMVHH-IZEXYCQBSA-N. The full InChI is InChI=1S/C35H38N6O2/c1-35(2,3)43-34(42)41-19-5-7-31(41)33-38-27-17-16-26(20-29(27)39-33)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30-21-37-32(40-30)28-6-4-18-36-28/h8-17,20-21,28,31,36H,4-7,18-19H2,1-3H3,(H,37,40)(H,38,39)/t28-,31-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 574.73 g/mol, XLogP of 7.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67681777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).