2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C27H33N3O4S — CID 59983408

IUPAC2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2cccc(O)c2)c1C
InChIInChI=1S/C27H33N3O4S/c1-5-6-7-8-16-30-18(2)23(25(32)28-20-10-9-11-21(31)17-20)29-24(30)19-12-14-22(15-13-19)35-27(3,4)26(33)34/h9-15,17,31H,5-8,16H2,1-4H3,(H,28,32)(H,33,34)
InChIKeyAPWHIFYFVILFQP-UHFFFAOYSA-N
MW495.65 g/mol
LogP6.35
Rot. Bonds11

About 2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983408) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983408
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2cccc(O)c2)c1C
InChIInChI=1S/C27H33N3O4S/c1-5-6-7-8-16-30-18(2)23(25(32)28-20-10-9-11-21(31)17-20)29-24(30)19-12-14-22(15-13-19)35-27(3,4)26(33)34/h9-15,17,31H,5-8,16H2,1-4H3,(H,28,32)(H,33,34)
InChIKeyAPWHIFYFVILFQP-UHFFFAOYSA-N
XLogP6.35
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 56.35
H-Bond Donors ≤ 53
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-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983408) is 2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2cccc(O)c2)c1C.
What is the InChIKey of 2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is APWHIFYFVILFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-5-6-7-8-16-30-18(2)23(25(32)28-20-10-9-11-21(31)17-20)29-24(30)19-12-14-22(15-13-19)35-27(3,4)26(33)34/h9-15,17,31H,5-8,16H2,1-4H3,(H,28,32)(H,33,34).
What are the key properties of 2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 495.65 g/mol, XLogP of 6.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-hexyl-4-[(3-hydroxyphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).