4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid

C26H32N2O5 — CID 142214563

IUPAC4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid
SMILESCCC(C)(C)N(C)C(=O)C(=O)CC(=O)N(Cc1ccc(C)c(C)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H32N2O5/c1-7-26(4,5)27(6)24(31)22(29)15-23(30)28(16-19-9-8-17(2)18(3)14-19)21-12-10-20(11-13-21)25(32)33/h8-14H,7,15-16H2,1-6H3,(H,32,33)
InChIKeyIESGSRYBIFRFOH-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.14
Rot. Bonds9

About 4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid

4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid (PubChem CID 142214563) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid
PubChem CID142214563
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid
SMILESCCC(C)(C)N(C)C(=O)C(=O)CC(=O)N(Cc1ccc(C)c(C)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H32N2O5/c1-7-26(4,5)27(6)24(31)22(29)15-23(30)28(16-19-9-8-17(2)18(3)14-19)21-12-10-20(11-13-21)25(32)33/h8-14H,7,15-16H2,1-6H3,(H,32,33)
InChIKeyIESGSRYBIFRFOH-UHFFFAOYSA-N
XLogP4.14
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid?
The IUPAC name of 4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid (CID 142214563) is 4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid is CCC(C)(C)N(C)C(=O)C(=O)CC(=O)N(Cc1ccc(C)c(C)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid?
The InChIKey is IESGSRYBIFRFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-7-26(4,5)27(6)24(31)22(29)15-23(30)28(16-19-9-8-17(2)18(3)14-19)21-12-10-20(11-13-21)25(32)33/h8-14H,7,15-16H2,1-6H3,(H,32,33).
What are the key properties of 4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid?
4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid has a molecular weight of 452.55 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 142214563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).