2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

C29H37N3O4S — CID 87218888

About 2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 87218888) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 87218888
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: 2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCOc1nc(CC)c(CNCC(=O)C(S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C29H37N3O4S/c1-5-24-25(16-30-17-26(33)27(37)15-19(3)4)32(29(31-24)36-6-2)18-20-11-13-21(14-12-20)22-9-7-8-10-23(22)28(34)35/h7-14,19,27,30,37H,5-6,15-18H2,1-4H3,(H,34,35)
• InChIKey: SSDHZZMWAJOSNK-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (CID 87218888) is 2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is CCOc1nc(CC)c(CNCC(=O)C(S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is SSDHZZMWAJOSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-5-24-25(16-30-17-26(33)27(37)15-19(3)4)32(29(31-24)36-6-2)18-20-11-13-21(14-12-20)22-9-7-8-10-23(22)28(34)35/h7-14,19,27,30,37H,5-6,15-18H2,1-4H3,(H,34,35).

What are the key properties of 2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 523.70 g/mol, XLogP of 5.26, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 87218888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).