2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C29H37N3O4S — CID 59983378

About 2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983378) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 59983378
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: 2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
• SMILES: CCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2c(C)cccc2OC)c1C
• InChI: InChI=1S/C29H37N3O4S/c1-7-8-9-10-18-32-20(3)25(27(33)31-24-19(2)12-11-13-23(24)36-6)30-26(32)21-14-16-22(17-15-21)37-29(4,5)28(34)35/h11-17H,7-10,18H2,1-6H3,(H,31,33)(H,34,35)
• InChIKey: AMPQNFAKODQACQ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of 2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983378) is 2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2c(C)cccc2OC)c1C.

What is the InChIKey of 2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The InChIKey is AMPQNFAKODQACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-7-8-9-10-18-32-20(3)25(27(33)31-24-19(2)12-11-13-23(24)36-6)30-26(32)21-14-16-22(17-15-21)37-29(4,5)28(34)35/h11-17H,7-10,18H2,1-6H3,(H,31,33)(H,34,35).

What are the key properties of 2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 523.70 g/mol, XLogP of 6.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).