2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid

C26H24N2O3 — CID 3073463

IUPAC2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid
SMILESCc1ccc(NC2=C(CC(=O)O)C(c3ccccc3)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H24N2O3/c1-17-8-12-20(13-9-17)27-24-22(16-23(29)30)25(19-6-4-3-5-7-19)28(26(24)31)21-14-10-18(2)11-15-21/h3-15,25,27H,16H2,1-2H3,(H,29,30)
InChIKeyVCMHRZWYIXKDQZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.23
Rot. Bonds6

About 2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid

2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid (PubChem CID 3073463) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid
PubChem CID3073463
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid
SMILESCc1ccc(NC2=C(CC(=O)O)C(c3ccccc3)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H24N2O3/c1-17-8-12-20(13-9-17)27-24-22(16-23(29)30)25(19-6-4-3-5-7-19)28(26(24)31)21-14-10-18(2)11-15-21/h3-15,25,27H,16H2,1-2H3,(H,29,30)
InChIKeyVCMHRZWYIXKDQZ-UHFFFAOYSA-N
XLogP5.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Benazeprilat
CID 5463984
1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-fluorophenyl)-5-oxo-1-phenyl-4-(phenylamino)-
CID 3073462
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
CID 10475845
3-{4-[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]phenyl}propanoic acid
CID 23647520
(2S)-3-[4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 44351873
2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarboxamido]-3-(4-phenylcarboxamidophenyl)-(2S)-propanoic acid
CID 12043252
4-(((3-((2-(4-Benzylphenylamino)-2-oxoethyl)(methyl)amino)propyl)(methyl)amino)methyl)benzoic acid
CID 44567704
1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-bromophenyl)-5-oxo-1-phenyl-4-(phenylamino)-
CID 2868636
2,5-Diphenyl-6-(4-toluidinocarbonyl)-3-cyclohexene-1-carboxylic acid
CID 5070403
2-(1-Carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-phenyl-butyric acid
CID 6916259
(2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 10151646
Bn-Pyr-Phe(CONHPh)(CONHPh)-OH
CID 44279070

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid (CID 3073463) is 2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid is Cc1ccc(NC2=C(CC(=O)O)C(c3ccccc3)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid?
The InChIKey is VCMHRZWYIXKDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-17-8-12-20(13-9-17)27-24-22(16-23(29)30)25(19-6-4-3-5-7-19)28(26(24)31)21-14-10-18(2)11-15-21/h3-15,25,27H,16H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid?
2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid has a molecular weight of 412.49 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid is sourced from PubChem (CID 3073463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).