5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid

C24H27N3O6 — CID 84567726

About 5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid

5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid (PubChem CID 84567726) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid
• PubChem CID: 84567726
• Molecular Formula: C24H27N3O6
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.19
• IUPAC Name: 5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid
• SMILES: Cc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)C2CC2)c1
• InChI: InChI=1S/C24H27N3O6/c1-14-3-4-15(2)20(9-14)26-22(29)13-27(19-5-6-19)8-7-21(28)25-18-11-16(23(30)31)10-17(12-18)24(32)33/h3-4,9-12,19H,5-8,13H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)(H,32,33)
• InChIKey: SYXVEPOARSURBC-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid (CID 84567726) is 5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid is Cc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)C2CC2)c1.

What is the InChIKey of 5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid?

The InChIKey is SYXVEPOARSURBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-14-3-4-15(2)20(9-14)26-22(29)13-27(19-5-6-19)8-7-21(28)25-18-11-16(23(30)31)10-17(12-18)24(32)33/h3-4,9-12,19H,5-8,13H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)(H,32,33).

What are the key properties of 5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid?

5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 3.13, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 84567726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).