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

C34H37N5O2S — CID 67991457

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

tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67991457) has the molecular formula C34H37N5O2S and a molecular weight of 579.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 67991457
• Molecular Formula: C34H37N5O2S
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.27
• IUPAC Name: tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)s3)cc2[nH]1
• InChI: InChI=1S/C34H37N5O2S/c1-34(2,3)41-33(40)39-18-6-9-28(39)32-36-25-15-14-24(19-26(25)37-32)30-17-16-29(42-30)22-12-10-21(11-13-22)27-20-35-31(38-27)23-7-4-5-8-23/h10-17,19-20,23,28H,4-9,18H2,1-3H3,(H,35,38)(H,36,37)/t28-/m0/s1
• InChIKey: ZGLADTJSFUODGA-NDEPHWFRSA-N
• XLogP: 9.08
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 67991457) is tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)s3)cc2[nH]1.

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

The InChIKey is ZGLADTJSFUODGA-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H37N5O2S/c1-34(2,3)41-33(40)39-18-6-9-28(39)32-36-25-15-14-24(19-26(25)37-32)30-17-16-29(42-30)22-12-10-21(11-13-22)27-20-35-31(38-27)23-7-4-5-8-23/h10-17,19-20,23,28H,4-9,18H2,1-3H3,(H,35,38)(H,36,37)/t28-/m0/s1.

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

tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 579.77 g/mol, XLogP of 9.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67991457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).