N-[2-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C42H49FN8O7 — CID 155719297

About N-[2-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 155719297) has the molecular formula C42H49FN8O7 and a molecular weight of 796.90 g/mol. Its IUPAC name is N-[2-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]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-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 155719297
• Molecular Formula: C42H49FN8O7
• Molecular Weight: 796.90 g/mol
• Exact Mass: 796.37
• IUPAC Name: N-[2-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CC(=O)NCCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C42H49FN8O7/c1-4-50(20-19-46-40(56)36-24(2)32(47-25(36)3)22-29-28-21-26(43)13-14-30(28)48-38(29)54)23-35(53)45-18-9-7-5-6-8-17-44-31-12-10-11-27-37(31)42(58)51(41(27)57)33-15-16-34(52)49-39(33)55/h10-14,21-22,33,44,47H,4-9,15-20,23H2,1-3H3,(H,45,53)(H,46,56)(H,48,54)(H,49,52,55)/b29-22-
• InChIKey: XTMWABXYNJGISI-IADYIPOJSA-N
• XLogP: 3.90
• TPSA: 201.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.90
LogP ≤ 5	3.90
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-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]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-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 155719297) is N-[2-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]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-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]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-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CC(=O)NCCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[2-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is XTMWABXYNJGISI-IADYIPOJSA-N. The full InChI is InChI=1S/C42H49FN8O7/c1-4-50(20-19-46-40(56)36-24(2)32(47-25(36)3)22-29-28-21-26(43)13-14-30(28)48-38(29)54)23-35(53)45-18-9-7-5-6-8-17-44-31-12-10-11-27-37(31)42(58)51(41(27)57)33-15-16-34(52)49-39(33)55/h10-14,21-22,33,44,47H,4-9,15-20,23H2,1-3H3,(H,45,53)(H,46,56)(H,48,54)(H,49,52,55)/b29-22-.

What are the key properties of N-[2-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[2-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 796.90 g/mol, XLogP of 3.90, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 155719297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).