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

C29H36N6O2 — CID 130415016

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

tert-butyl (2S)-2-[6-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 130415016) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 130415016
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: tert-butyl (2S)-2-[6-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CCCNCc1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1
• InChI: InChI=1S/C29H36N6O2/c1-5-14-30-18-26-31-17-24(32-26)20-10-8-19(9-11-20)21-12-13-22-23(16-21)34-27(33-22)25-7-6-15-35(25)28(36)37-29(2,3)4/h8-13,16-17,25,30H,5-7,14-15,18H2,1-4H3,(H,31,32)(H,33,34)/t25-/m0/s1
• InChIKey: CSAMONGRFPYGHX-VWLOTQADSA-N
• XLogP: 6.19
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[6-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 130415016) is tert-butyl (2S)-2-[6-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[6-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CCCNCc1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1.

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

The InChIKey is CSAMONGRFPYGHX-VWLOTQADSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-5-14-30-18-26-31-17-24(32-26)20-10-8-19(9-11-20)21-12-13-22-23(16-21)34-27(33-22)25-7-6-15-35(25)28(36)37-29(2,3)4/h8-13,16-17,25,30H,5-7,14-15,18H2,1-4H3,(H,31,32)(H,33,34)/t25-/m0/s1.

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

tert-butyl (2S)-2-[6-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 500.65 g/mol, XLogP of 6.19, 7 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-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130415016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).