N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide

C36H35N9O8S — CID 156538305

About N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide

N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide (PubChem CID 156538305) has the molecular formula C36H35N9O8S and a molecular weight of 753.80 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide
• PubChem CID: 156538305
• Molecular Formula: C36H35N9O8S
• Molecular Weight: 753.80 g/mol
• Exact Mass: 753.23
• IUPAC Name: N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide
• SMILES: CCN1C(=O)C(=Cc2cn(Cc3cn(CCOCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c3ccccc23)NC1=S
• InChI: InChI=1S/C36H35N9O8S/c1-2-44-34(50)26(38-36(44)54)16-21-17-42(27-9-4-3-6-23(21)27)18-22-19-43(41-40-22)12-13-52-14-15-53-20-30(47)37-25-8-5-7-24-31(25)35(51)45(33(24)49)28-10-11-29(46)39-32(28)48/h3-9,16-17,19,28H,2,10-15,18,20H2,1H3,(H,37,47)(H,38,54)(H,39,46,48)
• InChIKey: JCGRLDSASUTHHE-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 199.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.80
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide?

The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide (CID 156538305) is N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide.

What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide?

The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide is CCN1C(=O)C(=Cc2cn(Cc3cn(CCOCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c3ccccc23)NC1=S.

What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide?

The InChIKey is JCGRLDSASUTHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N9O8S/c1-2-44-34(50)26(38-36(44)54)16-21-17-42(27-9-4-3-6-23(21)27)18-22-19-43(41-40-22)12-13-52-14-15-53-20-30(47)37-25-8-5-7-24-31(25)35(51)45(33(24)49)28-10-11-29(46)39-32(28)48/h3-9,16-17,19,28H,2,10-15,18,20H2,1H3,(H,37,47)(H,38,54)(H,39,46,48).

What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide?

N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide has a molecular weight of 753.80 g/mol, XLogP of 1.43, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[2-[2-[4-[[3-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 156538305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).