4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid

C32H34N2O3 — CID 139750261

IUPAC4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid
SMILESCCc1c(C(=O)c2cccc(NCC(c3ccccc3)c3ccccc3)c2)cc(CCCC(=O)O)n1C
InChIInChI=1S/C32H34N2O3/c1-3-30-28(21-27(34(30)2)18-11-19-31(35)36)32(37)25-16-10-17-26(20-25)33-22-29(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-10,12-17,20-21,29,33H,3,11,18-19,22H2,1-2H3,(H,35,36)
InChIKeyLPSLCZHAFOOZFQ-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.47
Rot. Bonds12

About 4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid

4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid (PubChem CID 139750261) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid
PubChem CID139750261
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid
SMILESCCc1c(C(=O)c2cccc(NCC(c3ccccc3)c3ccccc3)c2)cc(CCCC(=O)O)n1C
InChIInChI=1S/C32H34N2O3/c1-3-30-28(21-27(34(30)2)18-11-19-31(35)36)32(37)25-16-10-17-26(20-25)33-22-29(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-10,12-17,20-21,29,33H,3,11,18-19,22H2,1-2H3,(H,35,36)
InChIKeyLPSLCZHAFOOZFQ-UHFFFAOYSA-N
XLogP6.47
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid
CID 139750199
4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid
CID 139750306
ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate
CID 139750145
ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
CID 139750142
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
sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate
CID 139750094
benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate
CID 139750268
4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid
CID 139750163
4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid
CID 139750084
3-(2-phenylpropylamino)benzoic acid
CID 43139349
methyl 3-(2-phenylpropylamino)benzoate
CID 43321749
2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 57224798

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid?
The IUPAC name of 4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid (CID 139750261) is 4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid?
The canonical SMILES for 4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid is CCc1c(C(=O)c2cccc(NCC(c3ccccc3)c3ccccc3)c2)cc(CCCC(=O)O)n1C.
What is the InChIKey of 4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid?
The InChIKey is LPSLCZHAFOOZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-3-30-28(21-27(34(30)2)18-11-19-31(35)36)32(37)25-16-10-17-26(20-25)33-22-29(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-10,12-17,20-21,29,33H,3,11,18-19,22H2,1-2H3,(H,35,36).
What are the key properties of 4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid?
4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid has a molecular weight of 494.64 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid is sourced from PubChem (CID 139750261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).