N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C₄₃H₅₁FN₈O₇ — CID 155719130

About N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 155719130) has the molecular formula C₄₃H₅₁FN₈O₇ and a molecular weight of 810.93 g/mol. Its IUPAC name is N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 155719130
• Molecular Formula: C₄₃H₅₁FN₈O₇
• Molecular Weight: 810.93 g/mol
• Exact Mass: 810.39
• IUPAC Name: N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCN(C(=O)CCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3O)CC1
• InChI: InChI=1S/C43H51FN8O7/c1-25-33(24-30-29-23-27(44)12-13-31(29)48-39(30)55)47-26(2)37(25)41(57)46-17-18-50-19-21-51(22-20-50)36(54)11-6-4-3-5-7-16-45-32-10-8-9-28-38(32)43(59)52(42(28)58)34-14-15-35(53)49-40(34)56/h8-10,12-13,23-24,34,42,45,47,58H,3-7,11,14-22H2,1-2H3,(H,46,57)(H,48,55)(H,49,53,56)/b30-24-
• InChIKey: AWPVPHKWCHEPKD-KRUMMXJUSA-N
• XLogP: 3.84
• TPSA: 196.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.93
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 155719130) is N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCN(C(=O)CCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3O)CC1.

What is the InChIKey of N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is AWPVPHKWCHEPKD-KRUMMXJUSA-N. The full InChI is InChI=1S/C43H51FN8O7/c1-25-33(24-30-29-23-27(44)12-13-31(29)48-39(30)55)47-26(2)37(25)41(57)46-17-18-50-19-21-51(22-20-50)36(54)11-6-4-3-5-7-16-45-32-10-8-9-28-38(32)43(59)52(42(28)58)34-14-15-35(53)49-40(34)56/h8-10,12-13,23-24,34,42,45,47,58H,3-7,11,14-22H2,1-2H3,(H,46,57)(H,48,55)(H,49,53,56)/b30-24-.

What are the key properties of N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 810.93 g/mol, XLogP of 3.84, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]octanoyl]piperazin-1-yl]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 155719130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155719130 — identifiers, structure, computed properties (public domain)

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