2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C27H32BrN3O3S — CID 59983328

About 2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983328) has the molecular formula C27H32BrN3O3S and a molecular weight of 558.54 g/mol. Its IUPAC name is 2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 59983328
• Molecular Formula: C27H32BrN3O3S
• Molecular Weight: 558.54 g/mol
• Exact Mass: 557.13
• IUPAC Name: 2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
• SMILES: CCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(Br)cc2C)c1C
• InChI: InChI=1S/C27H32BrN3O3S/c1-6-7-8-15-31-18(3)23(25(32)29-22-14-11-20(28)16-17(22)2)30-24(31)19-9-12-21(13-10-19)35-27(4,5)26(33)34/h9-14,16H,6-8,15H2,1-5H3,(H,29,32)(H,33,34)
• InChIKey: PPBVSTMILRSADU-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of 2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983328) is 2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(Br)cc2C)c1C.

What is the InChIKey of 2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The InChIKey is PPBVSTMILRSADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O3S/c1-6-7-8-15-31-18(3)23(25(32)29-22-14-11-20(28)16-17(22)2)30-24(31)19-9-12-21(13-10-19)35-27(4,5)26(33)34/h9-14,16H,6-8,15H2,1-5H3,(H,29,32)(H,33,34).

What are the key properties of 2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 558.54 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).