2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C26H31N3O3S — CID 59983620

IUPAC2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCn1cc(C(=O)NCc2ccccc2)nc1-c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C26H31N3O3S/c1-4-5-9-16-29-18-22(24(30)27-17-19-10-7-6-8-11-19)28-23(29)20-12-14-21(15-13-20)33-26(2,3)25(31)32/h6-8,10-15,18H,4-5,9,16-17H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyNNOPTSBDDZDLKX-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.63
Rot. Bonds11

About 2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983620) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983620
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCn1cc(C(=O)NCc2ccccc2)nc1-c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C26H31N3O3S/c1-4-5-9-16-29-18-22(24(30)27-17-19-10-7-6-8-11-19)28-23(29)20-12-14-21(15-13-20)33-26(2,3)25(31)32/h6-8,10-15,18H,4-5,9,16-17H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyNNOPTSBDDZDLKX-UHFFFAOYSA-N
XLogP5.63
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983620) is 2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CCCCCn1cc(C(=O)NCc2ccccc2)nc1-c1ccc(SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is NNOPTSBDDZDLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-4-5-9-16-29-18-22(24(30)27-17-19-10-7-6-8-11-19)28-23(29)20-12-14-21(15-13-20)33-26(2,3)25(31)32/h6-8,10-15,18H,4-5,9,16-17H2,1-3H3,(H,27,30)(H,31,32).
What are the key properties of 2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 465.62 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).