N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide

C58H64F3N11O9 — CID 153291218

About N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide

N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide (PubChem CID 153291218) has the molecular formula C58H64F3N11O9 and a molecular weight of 1116.21 g/mol. Its IUPAC name is N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide.

Molecular Properties

• Compound Name: N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide
• PubChem CID: 153291218
• Molecular Formula: C58H64F3N11O9
• Molecular Weight: 1116.21 g/mol
• Exact Mass: 1115.48
• IUPAC Name: N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCCNC(=O)CCC(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C58H64F3N11O9/c1-38-14-15-40(33-39(38)17-19-43-35-65-48-13-9-27-66-72(43)48)54(77)67-42-18-16-41(45(34-42)58(59,60)61)36-70-31-29-69(30-32-70)28-10-26-63-50(74)23-22-49(73)62-24-6-4-2-3-5-7-25-64-52(76)37-81-47-12-8-11-44-53(47)57(80)71(56(44)79)46-20-21-51(75)68-55(46)78/h8-9,11-16,18,27,33-35,46H,2-7,10,20-26,28-32,36-37H2,1H3,(H,62,73)(H,63,74)(H,64,76)(H,67,77)(H,68,75,78)
• InChIKey: GDMJCKRWCVCSJL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 245.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.21
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide?

The IUPAC name of N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide (CID 153291218) is N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide.

What is the SMILES notation for N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide?

The canonical SMILES for N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCCNC(=O)CCC(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide?

The InChIKey is GDMJCKRWCVCSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64F3N11O9/c1-38-14-15-40(33-39(38)17-19-43-35-65-48-13-9-27-66-72(43)48)54(77)67-42-18-16-41(45(34-42)58(59,60)61)36-70-31-29-69(30-32-70)28-10-26-63-50(74)23-22-49(73)62-24-6-4-2-3-5-7-25-64-52(76)37-81-47-12-8-11-44-53(47)57(80)71(56(44)79)46-20-21-51(75)68-55(46)78/h8-9,11-16,18,27,33-35,46H,2-7,10,20-26,28-32,36-37H2,1H3,(H,62,73)(H,63,74)(H,64,76)(H,67,77)(H,68,75,78).

What are the key properties of N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide?

N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide has a molecular weight of 1116.21 g/mol, XLogP of 5.17, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide is sourced from PubChem (CID 153291218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).