4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid

C24H24N4O4 — CID 143942744

IUPAC4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid
SMILESC/N=C(\N=N\C)c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C24H24N4O4/c1-15-14-18(24(31)32)8-11-20(15)28-19(10-13-22(29)30)9-12-21(28)16-4-6-17(7-5-16)23(25-2)27-26-3/h4-9,11-12,14H,10,13H2,1-3H3,(H,29,30)(H,31,32)/b25-23-,27-26+
InChIKeyVUNSKGHGEYKJHF-TZDKTLMISA-N
MW432.48 g/mol
LogP4.63
Rot. Bonds7

About 4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid

4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid (PubChem CID 143942744) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid
PubChem CID143942744
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid
SMILESC/N=C(\N=N\C)c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C24H24N4O4/c1-15-14-18(24(31)32)8-11-20(15)28-19(10-13-22(29)30)9-12-21(28)16-4-6-17(7-5-16)23(25-2)27-26-3/h4-9,11-12,14H,10,13H2,1-3H3,(H,29,30)(H,31,32)/b25-23-,27-26+
InChIKeyVUNSKGHGEYKJHF-TZDKTLMISA-N
XLogP4.63
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid
CID 90841102
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3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
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3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 163932535
3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid
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3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid (CID 143942744) is 4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid is C/N=C(\N=N\C)c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(=O)O)cc2C)cc1.
What is the InChIKey of 4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid?
The InChIKey is VUNSKGHGEYKJHF-TZDKTLMISA-N. The full InChI is InChI=1S/C24H24N4O4/c1-15-14-18(24(31)32)8-11-20(15)28-19(10-13-22(29)30)9-12-21(28)16-4-6-17(7-5-16)23(25-2)27-26-3/h4-9,11-12,14H,10,13H2,1-3H3,(H,29,30)(H,31,32)/b25-23-,27-26+.
What are the key properties of 4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid?
4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid has a molecular weight of 432.48 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-5-[4-(N'-methyl-N-methyliminocarbamimidoyl)phenyl]pyrrol-1-yl]-3-methylbenzoic acid is sourced from PubChem (CID 143942744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).