[2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate

C34H35N3O8 — CID 4533167

About [2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate

[2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4533167) has the molecular formula C34H35N3O8 and a molecular weight of 613.67 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 4533167
• Molecular Formula: C34H35N3O8
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.24
• IUPAC Name: [2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: CCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C(C(=O)OCC(=O)Nc1ccccc1CC)C(C)C)C2=O
• InChI: InChI=1S/C34H35N3O8/c1-5-21-11-7-9-13-26(21)35-28(38)18-44-33(42)23-15-16-24-25(17-23)32(41)37(31(24)40)30(20(3)4)34(43)45-19-29(39)36-27-14-10-8-12-22(27)6-2/h7-17,20,30H,5-6,18-19H2,1-4H3,(H,35,38)(H,36,39)
• InChIKey: CFFBGVUXWRNCRT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 4533167) is [2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate is CCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C(C(=O)OCC(=O)Nc1ccccc1CC)C(C)C)C2=O.

What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is CFFBGVUXWRNCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O8/c1-5-21-11-7-9-13-26(21)35-28(38)18-44-33(42)23-15-16-24-25(17-23)32(41)37(31(24)40)30(20(3)4)34(43)45-19-29(39)36-27-14-10-8-12-22(27)6-2/h7-17,20,30H,5-6,18-19H2,1-4H3,(H,35,38)(H,36,39).

What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

[2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 613.67 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4533167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).