5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid

C28H27N5O5S — CID 58742893

About 5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid

5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 58742893) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is 5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid
• PubChem CID: 58742893
• Molecular Formula: C28H27N5O5S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.17
• IUPAC Name: 5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid
• SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(=O)O)s1)n2CCCN1CCCC1=O
• InChI: InChI=1S/C28H27N5O5S/c1-31(26(36)18-7-3-2-4-8-18)19-10-11-21-20(17-19)29-28(30-25(35)22-12-13-23(39-22)27(37)38)33(21)16-6-15-32-14-5-9-24(32)34/h2-4,7-8,10-13,17H,5-6,9,14-16H2,1H3,(H,37,38)(H,29,30,35)
• InChIKey: TWZBJRWCYPNSKM-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid (CID 58742893) is 5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(=O)O)s1)n2CCCN1CCCC1=O.

What is the InChIKey of 5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid?

The InChIKey is TWZBJRWCYPNSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-31(26(36)18-7-3-2-4-8-18)19-10-11-21-20(17-19)29-28(30-25(35)22-12-13-23(39-22)27(37)38)33(21)16-6-15-32-14-5-9-24(32)34/h2-4,7-8,10-13,17H,5-6,9,14-16H2,1H3,(H,37,38)(H,29,30,35).

What are the key properties of 5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid?

5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 545.62 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58742893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).