4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid

C27H33N3O3S — CID 20623738

IUPAC4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid
SMILESCCCCSCCC(NC(=O)c1ccc(CCc2cnc[nH]2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C27H33N3O3S/c1-3-4-14-34-15-13-25(27(32)33)30-26(31)23-12-10-20(9-11-21-17-28-18-29-21)16-24(23)22-8-6-5-7-19(22)2/h5-8,10,12,16-18,25H,3-4,9,11,13-15H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyXPDBAZKSGCDBHU-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.28
Rot. Bonds13

About 4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid

4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid (PubChem CID 20623738) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid
PubChem CID20623738
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid
SMILESCCCCSCCC(NC(=O)c1ccc(CCc2cnc[nH]2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C27H33N3O3S/c1-3-4-14-34-15-13-25(27(32)33)30-26(31)23-12-10-20(9-11-21-17-28-18-29-21)16-24(23)22-8-6-5-7-19(22)2/h5-8,10,12,16-18,25H,3-4,9,11,13-15H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyXPDBAZKSGCDBHU-UHFFFAOYSA-N
XLogP5.28
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid (CID 20623738) is 4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid is CCCCSCCC(NC(=O)c1ccc(CCc2cnc[nH]2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid?
The InChIKey is XPDBAZKSGCDBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-3-4-14-34-15-13-25(27(32)33)30-26(31)23-12-10-20(9-11-21-17-28-18-29-21)16-24(23)22-8-6-5-7-19(22)2/h5-8,10,12,16-18,25H,3-4,9,11,13-15H2,1-2H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid?
4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid has a molecular weight of 479.65 g/mol, XLogP of 5.28, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 20623738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).