2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C27H33N3O5S — CID 59983381

IUPAC2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCn1cc(C(=O)Nc2cc(OC)ccc2OC)nc1-c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C27H33N3O5S/c1-6-7-8-15-30-17-22(25(31)29-21-16-19(34-4)11-14-23(21)35-5)28-24(30)18-9-12-20(13-10-18)36-27(2,3)26(32)33/h9-14,16-17H,6-8,15H2,1-5H3,(H,29,31)(H,32,33)
InChIKeyCCXQSPOOAAHKKD-UHFFFAOYSA-N
MW511.64 g/mol
LogP5.97
Rot. Bonds12

About 2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983381) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983381
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Name2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCn1cc(C(=O)Nc2cc(OC)ccc2OC)nc1-c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C27H33N3O5S/c1-6-7-8-15-30-17-22(25(31)29-21-16-19(34-4)11-14-23(21)35-5)28-24(30)18-9-12-20(13-10-18)36-27(2,3)26(32)33/h9-14,16-17H,6-8,15H2,1-5H3,(H,29,31)(H,32,33)
InChIKeyCCXQSPOOAAHKKD-UHFFFAOYSA-N
XLogP5.97
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983381) is 2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CCCCCn1cc(C(=O)Nc2cc(OC)ccc2OC)nc1-c1ccc(SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is CCXQSPOOAAHKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-6-7-8-15-30-17-22(25(31)29-21-16-19(34-4)11-14-23(21)35-5)28-24(30)18-9-12-20(13-10-18)36-27(2,3)26(32)33/h9-14,16-17H,6-8,15H2,1-5H3,(H,29,31)(H,32,33).
What are the key properties of 2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 511.64 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2,5-dimethoxyphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).