4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione

C50H60N4O10S2 — CID 167117370

About 4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione

4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione (PubChem CID 167117370) has the molecular formula C50H60N4O10S2 and a molecular weight of 941.18 g/mol. Its IUPAC name is 4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
• PubChem CID: 167117370
• Molecular Formula: C50H60N4O10S2
• Molecular Weight: 941.18 g/mol
• Exact Mass: 940.38
• IUPAC Name: 4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
• SMILES: CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(CCCCCCCCCCCNCc4ccc(OCc5scc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)c3C2=O)ccc1OC
• InChI: InChI=1S/C50H60N4O10S2/c1-4-63-43-27-35(20-24-42(43)62-2)41(32-66(3,60)61)54-49(58)37-17-14-16-34(46(37)50(54)59)15-12-10-8-6-5-7-9-11-13-26-51-28-33-18-21-36(22-19-33)64-30-44-38-29-53(48(57)39(38)31-65-44)40-23-25-45(55)52-47(40)56/h14,16-22,24,27,31,40-41,51H,4-13,15,23,25-26,28-30,32H2,1-3H3,(H,52,55,56)/t40?,41-/m1/s1
• InChIKey: WZENZEITCLJGAG-PUOOBJKZSA-N
• XLogP: 7.72
• TPSA: 177.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.18
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione?

The IUPAC name of 4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione (CID 167117370) is 4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione.

What is the SMILES notation for 4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione?

The canonical SMILES for 4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione is CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(CCCCCCCCCCCNCc4ccc(OCc5scc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)c3C2=O)ccc1OC.

What is the InChIKey of 4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione?

The InChIKey is WZENZEITCLJGAG-PUOOBJKZSA-N. The full InChI is InChI=1S/C50H60N4O10S2/c1-4-63-43-27-35(20-24-42(43)62-2)41(32-66(3,60)61)54-49(58)37-17-14-16-34(46(37)50(54)59)15-12-10-8-6-5-7-9-11-13-26-51-28-33-18-21-36(22-19-33)64-30-44-38-29-53(48(57)39(38)31-65-44)40-23-25-45(55)52-47(40)56/h14,16-22,24,27,31,40-41,51H,4-13,15,23,25-26,28-30,32H2,1-3H3,(H,52,55,56)/t40?,41-/m1/s1.

What are the key properties of 4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione?

4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione has a molecular weight of 941.18 g/mol, XLogP of 7.72, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-[[4-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]undecyl]-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione is sourced from PubChem (CID 167117370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).