2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C31H33N3O4S — CID 59983301

IUPAC2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCc1cccc(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCOc3ccccc3)c2C)c1C
InChIInChI=1S/C31H33N3O4S/c1-20-10-9-13-26(21(20)2)32-29(35)27-22(3)34(18-19-38-24-11-7-6-8-12-24)28(33-27)23-14-16-25(17-15-23)39-31(4,5)30(36)37/h6-17H,18-19H2,1-5H3,(H,32,35)(H,36,37)
InChIKeyCAYIODXOIPDWCU-UHFFFAOYSA-N
MW543.69 g/mol
LogP6.76
Rot. Bonds10

About 2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983301) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983301
Molecular FormulaC31H33N3O4S
Molecular Weight543.69 g/mol
Exact Mass543.22
IUPAC Name2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCc1cccc(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCOc3ccccc3)c2C)c1C
InChIInChI=1S/C31H33N3O4S/c1-20-10-9-13-26(21(20)2)32-29(35)27-22(3)34(18-19-38-24-11-7-6-8-12-24)28(33-27)23-14-16-25(17-15-23)39-31(4,5)30(36)37/h6-17H,18-19H2,1-5H3,(H,32,35)(H,36,37)
InChIKeyCAYIODXOIPDWCU-UHFFFAOYSA-N
XLogP6.76
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983301) is 2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is Cc1cccc(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCOc3ccccc3)c2C)c1C.
What is the InChIKey of 2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is CAYIODXOIPDWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-20-10-9-13-26(21(20)2)32-29(35)27-22(3)34(18-19-38-24-11-7-6-8-12-24)28(33-27)23-14-16-25(17-15-23)39-31(4,5)30(36)37/h6-17H,18-19H2,1-5H3,(H,32,35)(H,36,37).
What are the key properties of 2-[4-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(2,3-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-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).