3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid

C30H33N3O3S — CID 69319601

About 3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid

3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid (PubChem CID 69319601) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
• PubChem CID: 69319601
• Molecular Formula: C30H33N3O3S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.22
• IUPAC Name: 3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
• SMILES: CC(C)(C)C(C(=O)O)n1c(SCCCN(C(=O)Cc2ccccc2)c2ccccc2)nc2ccccc21
• InChI: InChI=1S/C30H33N3O3S/c1-30(2,3)27(28(35)36)33-25-18-11-10-17-24(25)31-29(33)37-20-12-19-32(23-15-8-5-9-16-23)26(34)21-22-13-6-4-7-14-22/h4-11,13-18,27H,12,19-21H2,1-3H3,(H,35,36)
• InChIKey: NKPYHVMIWYSADA-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
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 3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid?

The IUPAC name of 3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid (CID 69319601) is 3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid.

What is the SMILES notation for 3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid?

The canonical SMILES for 3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid is CC(C)(C)C(C(=O)O)n1c(SCCCN(C(=O)Cc2ccccc2)c2ccccc2)nc2ccccc21.

What is the InChIKey of 3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid?

The InChIKey is NKPYHVMIWYSADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-30(2,3)27(28(35)36)33-25-18-11-10-17-24(25)31-29(33)37-20-12-19-32(23-15-8-5-9-16-23)26(34)21-22-13-6-4-7-14-22/h4-11,13-18,27H,12,19-21H2,1-3H3,(H,35,36).

What are the key properties of 3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid?

3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid has a molecular weight of 515.68 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 69319601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).