dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate

C24H24N2O10 — CID 71122038

About dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 71122038) has the molecular formula C24H24N2O10 and a molecular weight of 500.46 g/mol. Its IUPAC name is dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 71122038
• Molecular Formula: C24H24N2O10
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.14
• IUPAC Name: dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)C(C)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1
• InChI: InChI=1S/C24H24N2O10/c1-12(19(27)25-17-8-13(21(29)33-2)6-14(9-17)22(30)34-3)20(28)26-18-10-15(23(31)35-4)7-16(11-18)24(32)36-5/h6-12H,1-5H3,(H,25,27)(H,26,28)
• InChIKey: PELXUJMTSJPQIO-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 163.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate (CID 71122038) is dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C(C)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is PELXUJMTSJPQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O10/c1-12(19(27)25-17-8-13(21(29)33-2)6-14(9-17)22(30)34-3)20(28)26-18-10-15(23(31)35-4)7-16(11-18)24(32)36-5/h6-12H,1-5H3,(H,25,27)(H,26,28).

What are the key properties of dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 500.46 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 71122038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).