2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C26H31N3O4S — CID 59983587

IUPAC2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C)c1C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C26H31N3O4S/c1-16-7-8-17(2)21(15-16)28-24(30)22-18(3)27-23(29(22)13-14-33-6)19-9-11-20(12-10-19)34-26(4,5)25(31)32/h7-12,15H,13-14H2,1-6H3,(H,28,30)(H,31,32)
InChIKeyJCTVQYCDTDHIKZ-UHFFFAOYSA-N
MW481.62 g/mol
LogP5.33
Rot. Bonds9

About 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983587) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983587
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C)c1C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C26H31N3O4S/c1-16-7-8-17(2)21(15-16)28-24(30)22-18(3)27-23(29(22)13-14-33-6)19-9-11-20(12-10-19)34-26(4,5)25(31)32/h7-12,15H,13-14H2,1-6H3,(H,28,30)(H,31,32)
InChIKeyJCTVQYCDTDHIKZ-UHFFFAOYSA-N
XLogP5.33
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983308
2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983246
2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
CID 59983437
2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983328
2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene
CID 142239033
N-(2,5-dimethylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxamide
CID 110857331
N-(2,5-dimethylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474851
N'-(2,5-dimethylphenyl)-N-(3-methoxypropyl)oxamide
CID 6618309
2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983536
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
4-N,5-N-bis(2,5-dimethylphenyl)-1-methylpyrazole-4,5-dicarboxamide
CID 29096951
N-(2,5-dimethylphenyl)-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476120

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983587) is 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C)c1C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is JCTVQYCDTDHIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-16-7-8-17(2)21(15-16)28-24(30)22-18(3)27-23(29(22)13-14-33-6)19-9-11-20(12-10-19)34-26(4,5)25(31)32/h7-12,15H,13-14H2,1-6H3,(H,28,30)(H,31,32).
What are the key properties of 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 481.62 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).