2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid

C26H28N4O9S — CID 165175515

About 2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid

2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid (PubChem CID 165175515) has the molecular formula C26H28N4O9S and a molecular weight of 572.60 g/mol. Its IUPAC name is 2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid
• PubChem CID: 165175515
• Molecular Formula: C26H28N4O9S
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.16
• IUPAC Name: 2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)c(CCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C26H28N4O9S/c1-15-5-7-20(40(36,37)38)16(13-15)9-11-39-12-10-27-22(32)14-28-18-4-2-3-17-23(18)26(35)30(25(17)34)19-6-8-21(31)29-24(19)33/h2-5,7,13,19,28H,6,8-12,14H2,1H3,(H,27,32)(H,29,31,33)(H,36,37,38)
• InChIKey: CPHSFPOPCXPAMC-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 188.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid?

The IUPAC name of 2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid (CID 165175515) is 2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid?

The canonical SMILES for 2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of 2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid?

The InChIKey is CPHSFPOPCXPAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O9S/c1-15-5-7-20(40(36,37)38)16(13-15)9-11-39-12-10-27-22(32)14-28-18-4-2-3-17-23(18)26(35)30(25(17)34)19-6-8-21(31)29-24(19)33/h2-5,7,13,19,28H,6,8-12,14H2,1H3,(H,27,32)(H,29,31,33)(H,36,37,38).

What are the key properties of 2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid?

2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 572.60 g/mol, XLogP of 0.43, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 165175515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).