4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C29H38N4O4 — CID 69142293

About 4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 69142293) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 69142293
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: 4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1CC(c2ccc3nc[nH]c3c2)C(C(=O)O)C1c1ccc(OC)cc1
• InChI: InChI=1S/C29H38N4O4/c1-4-6-14-32(15-7-5-2)26(34)18-33-17-23(21-10-13-24-25(16-21)31-19-30-24)27(29(35)36)28(33)20-8-11-22(37-3)12-9-20/h8-13,16,19,23,27-28H,4-7,14-15,17-18H2,1-3H3,(H,30,31)(H,35,36)
• InChIKey: UPQLSPRVGNOTCG-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 98.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 69142293) is 4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1CC(c2ccc3nc[nH]c3c2)C(C(=O)O)C1c1ccc(OC)cc1.

What is the InChIKey of 4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is UPQLSPRVGNOTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-4-6-14-32(15-7-5-2)26(34)18-33-17-23(21-10-13-24-25(16-21)31-19-30-24)27(29(35)36)28(33)20-8-11-22(37-3)12-9-20/h8-13,16,19,23,27-28H,4-7,14-15,17-18H2,1-3H3,(H,30,31)(H,35,36).

What are the key properties of 4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 506.65 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69142293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).