4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid

C26H38N2O3 — CID 139750199

IUPAC4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid
SMILESCCc1c(C(=O)c2cccc(NCCCCCC(C)C)c2)cc(CCCC(=O)O)n1C
InChIInChI=1S/C26H38N2O3/c1-5-24-23(18-22(28(24)4)14-10-15-25(29)30)26(31)20-12-9-13-21(17-20)27-16-8-6-7-11-19(2)3/h9,12-13,17-19,27H,5-8,10-11,14-16H2,1-4H3,(H,29,30)
InChIKeyKNJGGOWRNLRQNZ-UHFFFAOYSA-N
MW426.60 g/mol
LogP5.85
Rot. Bonds14

About 4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid

4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid (PubChem CID 139750199) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid
PubChem CID139750199
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid
SMILESCCc1c(C(=O)c2cccc(NCCCCCC(C)C)c2)cc(CCCC(=O)O)n1C
InChIInChI=1S/C26H38N2O3/c1-5-24-23(18-22(28(24)4)14-10-15-25(29)30)26(31)20-12-9-13-21(17-20)27-16-8-6-7-11-19(2)3/h9,12-13,17-19,27H,5-8,10-11,14-16H2,1-4H3,(H,29,30)
InChIKeyKNJGGOWRNLRQNZ-UHFFFAOYSA-N
XLogP5.85
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid
CID 139750261
4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid
CID 139750306
ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
CID 139750142
benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate
CID 139750268
sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate
CID 139750094
ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate
CID 139750145
4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid
CID 139750084
ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate
CID 139750340
3-[3-(4-methylpentylamino)phenyl]propanoic acid
CID 122044389
ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750183
N-(18-methylnonadecyl)aniline;hydrochloride
CID 173012868
4-(12-methyltridecylamino)benzoic acid
CID 21057297

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid?
The IUPAC name of 4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid (CID 139750199) is 4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid is CCc1c(C(=O)c2cccc(NCCCCCC(C)C)c2)cc(CCCC(=O)O)n1C.
What is the InChIKey of 4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid?
The InChIKey is KNJGGOWRNLRQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-5-24-23(18-22(28(24)4)14-10-15-25(29)30)26(31)20-12-9-13-21(17-20)27-16-8-6-7-11-19(2)3/h9,12-13,17-19,27H,5-8,10-11,14-16H2,1-4H3,(H,29,30).
What are the key properties of 4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid?
4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid has a molecular weight of 426.60 g/mol, XLogP of 5.85, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid is sourced from PubChem (CID 139750199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).