N-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C48H60FN9O7 — CID 155719374

About N-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 155719374) has the molecular formula C48H60FN9O7 and a molecular weight of 894.06 g/mol. Its IUPAC name is N-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 155719374
• Molecular Formula: C48H60FN9O7
• Molecular Weight: 894.06 g/mol
• Exact Mass: 893.46
• IUPAC Name: N-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-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)NCCCN1CCN(CCCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C48H60FN9O7/c1-30-38(29-35-34-28-32(49)15-16-36(34)54-44(35)61)53-31(2)42(30)46(63)52-21-11-23-57-26-24-56(25-27-57)22-10-14-40(59)51-20-8-6-4-3-5-7-19-50-37-13-9-12-33-43(37)48(65)58(47(33)64)39-17-18-41(60)55-45(39)62/h9,12-13,15-16,28-29,39,50,53H,3-8,10-11,14,17-27H2,1-2H3,(H,51,59)(H,52,63)(H,54,61)(H,55,60,62)/b35-29-
• InChIKey: KNHHBLFZJVBOSC-MJPNWULPSA-N
• XLogP: 4.75
• TPSA: 205.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.06
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 155719374) is N-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-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-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-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)NCCCN1CCN(CCCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

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

The InChIKey is KNHHBLFZJVBOSC-MJPNWULPSA-N. The full InChI is InChI=1S/C48H60FN9O7/c1-30-38(29-35-34-28-32(49)15-16-36(34)54-44(35)61)53-31(2)42(30)46(63)52-21-11-23-57-26-24-56(25-27-57)22-10-14-40(59)51-20-8-6-4-3-5-7-19-50-37-13-9-12-33-43(37)48(65)58(47(33)64)39-17-18-41(60)55-45(39)62/h9,12-13,15-16,28-29,39,50,53H,3-8,10-11,14,17-27H2,1-2H3,(H,51,59)(H,52,63)(H,54,61)(H,55,60,62)/b35-29-.

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

N-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 894.06 g/mol, XLogP of 4.75, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutyl]piperazin-1-yl]propyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 155719374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).