2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide

C40H41FN8O10 — CID 169086100

About 2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide

2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide (PubChem CID 169086100) has the molecular formula C40H41FN8O10 and a molecular weight of 812.81 g/mol. Its IUPAC name is 2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
• PubChem CID: 169086100
• Molecular Formula: C40H41FN8O10
• Molecular Weight: 812.81 g/mol
• Exact Mass: 812.29
• IUPAC Name: 2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
• SMILES: Cc1c(NC(=O)CN2CCN(C(=O)CCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
• InChI: InChI=1S/C40H41FN8O10/c1-22-28(18-26-25-17-23(41)5-6-27(25)45-37(26)54)43-19-29(22)44-33(51)20-47-11-13-48(14-12-47)35(53)9-15-58-16-10-42-34(52)21-59-31-4-2-3-24-36(31)40(57)49(39(24)56)30-7-8-32(50)46-38(30)55/h2-6,17-19,30,43H,7-16,20-21H2,1H3,(H,42,52)(H,44,51)(H,45,54)(H,46,50,55)/b26-18-
• InChIKey: MTLQBSPYUZBDAJ-ITYLOYPMSA-N
• XLogP: 1.04
• TPSA: 228.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.81
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?

The IUPAC name of 2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide (CID 169086100) is 2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide.

What is the SMILES notation for 2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?

The canonical SMILES for 2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide is Cc1c(NC(=O)CN2CCN(C(=O)CCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.

What is the InChIKey of 2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?

The InChIKey is MTLQBSPYUZBDAJ-ITYLOYPMSA-N. The full InChI is InChI=1S/C40H41FN8O10/c1-22-28(18-26-25-17-23(41)5-6-27(25)45-37(26)54)43-19-29(22)44-33(51)20-47-11-13-48(14-12-47)35(53)9-15-58-16-10-42-34(52)21-59-31-4-2-3-24-36(31)40(57)49(39(24)56)30-7-8-32(50)46-38(30)55/h2-6,17-19,30,43H,7-16,20-21H2,1H3,(H,42,52)(H,44,51)(H,45,54)(H,46,50,55)/b26-18-.

What are the key properties of 2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?

2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide has a molecular weight of 812.81 g/mol, XLogP of 1.04, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide is sourced from PubChem (CID 169086100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).