3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid

C29H39N3O4S — CID 69314076

About 3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid

3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid (PubChem CID 69314076) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is 3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid
• PubChem CID: 69314076
• Molecular Formula: C29H39N3O4S
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.27
• IUPAC Name: 3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid
• SMILES: CC(C)(C)OC(=O)N(CCCSc1nc2ccccc2n1C(C(=O)O)C(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C29H39N3O4S/c1-28(2,3)24(25(33)34)32-23-16-11-10-15-22(23)30-26(32)37-20-12-18-31(27(35)36-29(4,5)6)19-17-21-13-8-7-9-14-21/h7-11,13-16,24H,12,17-20H2,1-6H3,(H,33,34)
• InChIKey: AZKYOXTYNLTYGV-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid?

The IUPAC name of 3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid (CID 69314076) is 3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid.

What is the SMILES notation for 3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid?

The canonical SMILES for 3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid is CC(C)(C)OC(=O)N(CCCSc1nc2ccccc2n1C(C(=O)O)C(C)(C)C)CCc1ccccc1.

What is the InChIKey of 3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid?

The InChIKey is AZKYOXTYNLTYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-28(2,3)24(25(33)34)32-23-16-11-10-15-22(23)30-26(32)37-20-12-18-31(27(35)36-29(4,5)6)19-17-21-13-8-7-9-14-21/h7-11,13-16,24H,12,17-20H2,1-6H3,(H,33,34).

What are the key properties of 3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid?

3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid has a molecular weight of 525.72 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 69314076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).