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

C29H37N3O4S — CID 59983378

IUPAC2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2c(C)cccc2OC)c1C
InChIInChI=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)
InChIKeyAMPQNFAKODQACQ-UHFFFAOYSA-N
MW523.70 g/mol
LogP6.96
Rot. Bonds12

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 Name2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983378
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Name2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2c(C)cccc2OC)c1C
InChIInChI=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)
InChIKeyAMPQNFAKODQACQ-UHFFFAOYSA-N
XLogP6.96
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[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).