2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C47H45FN8O9S — CID 138534355

About 2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 138534355) has the molecular formula C47H45FN8O9S and a molecular weight of 916.99 g/mol. Its IUPAC name is 2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 138534355
• Molecular Formula: C47H45FN8O9S
• Molecular Weight: 916.99 g/mol
• Exact Mass: 916.30
• IUPAC Name: 2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5ccc(-c6ccc7c(c6)C(O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)cc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C47H45FN8O9S/c48-30-8-12-37(57)34(25-30)41(43(61)52-47-50-16-23-66-47)55-26-29-5-4-28(24-33(29)44(55)62)27-6-9-31(10-7-27)53-17-19-54(20-18-53)39(59)14-21-65-22-15-49-35-3-1-2-32-40(35)46(64)56(45(32)63)36-11-13-38(58)51-42(36)60/h1-10,12,16,23-25,36,41,44,49,57,62H,11,13-15,17-22,26H2,(H,50,52,61)(H,51,58,60)
• InChIKey: YBCHRAWABVWYHM-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 214.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.99
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 138534355) is 2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5ccc(-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-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is YBCHRAWABVWYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45FN8O9S/c48-30-8-12-37(57)34(25-30)41(43(61)52-47-50-16-23-66-47)55-26-29-5-4-28(24-33(29)44(55)62)27-6-9-31(10-7-27)53-17-19-54(20-18-53)39(59)14-21-65-22-15-49-35-3-1-2-32-40(35)46(64)56(45(32)63)36-11-13-38(58)51-42(36)60/h1-10,12,16,23-25,36,41,44,49,57,62H,11,13-15,17-22,26H2,(H,50,52,61)(H,51,58,60).

What are the key properties of 2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 916.99 g/mol, XLogP of 4.41, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]phenyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 138534355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).