2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C31H33N3O4S — CID 59983242

About 2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983242) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 59983242
• Molecular Formula: C31H33N3O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.22
• IUPAC Name: 2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
• SMILES: Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCOc3ccccc3)c2C)c1
• InChI: InChI=1S/C31H33N3O4S/c1-20-11-12-21(2)26(19-20)32-29(35)27-22(3)34(17-18-38-24-9-7-6-8-10-24)28(33-27)23-13-15-25(16-14-23)39-31(4,5)30(36)37/h6-16,19H,17-18H2,1-5H3,(H,32,35)(H,36,37)
• InChIKey: MANWDAPBPQQLHR-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of 2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983242) is 2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is Cc1ccc(C)c(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCOc3ccccc3)c2C)c1.

What is the InChIKey of 2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The InChIKey is MANWDAPBPQQLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-20-11-12-21(2)26(19-20)32-29(35)27-22(3)34(17-18-38-24-9-7-6-8-10-24)28(33-27)23-13-15-25(16-14-23)39-31(4,5)30(36)37/h6-16,19H,17-18H2,1-5H3,(H,32,35)(H,36,37).

What are the key properties of 2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 543.69 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(2,5-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).