2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C53H61FN8O13S2 — CID 155777856

About 2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 155777856) has the molecular formula C53H61FN8O13S2 and a molecular weight of 1101.25 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 155777856
• Molecular Formula: C53H61FN8O13S2
• Molecular Weight: 1101.25 g/mol
• Exact Mass: 1100.38
• IUPAC Name: 2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(SCCOCCOCCOCCOCCOCC(=O)N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)CC5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C53H61FN8O13S2/c54-35-5-8-42(63)40(30-35)47(49(67)57-53-55-12-28-77-53)61-32-34-4-6-37(31-39(34)50(61)68)58-13-10-36(11-14-58)59-15-17-60(18-16-59)45(65)33-75-26-25-73-22-21-71-19-20-72-23-24-74-27-29-76-43-3-1-2-38-46(43)52(70)62(51(38)69)41-7-9-44(64)56-48(41)66/h1-6,8,12,28,30-31,36,41,47,63H,7,9-11,13-27,29,32-33H2,(H,55,57,67)(H,56,64,66)
• InChIKey: PQMZAFDGIDFJGL-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 239.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.25
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 155777856) is 2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2C(=O)c3cccc(SCCOCCOCCOCCOCCOCC(=O)N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)CC5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is PQMZAFDGIDFJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61FN8O13S2/c54-35-5-8-42(63)40(30-35)47(49(67)57-53-55-12-28-77-53)61-32-34-4-6-37(31-39(34)50(61)68)58-13-10-36(11-14-58)59-15-17-60(18-16-59)45(65)33-75-26-25-73-22-21-71-19-20-72-23-24-74-27-29-76-43-3-1-2-38-46(43)52(70)62(51(38)69)41-7-9-44(64)56-48(41)66/h1-6,8,12,28,30-31,36,41,47,63H,7,9-11,13-27,29,32-33H2,(H,55,57,67)(H,56,64,66).

What are the key properties of 2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 1101.25 g/mol, XLogP of 3.71, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 155777856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).