N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane

C49H61N7O8 — CID 167573183

About N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane

N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane (PubChem CID 167573183) has the molecular formula C49H61N7O8 and a molecular weight of 876.07 g/mol. Its IUPAC name is N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane.

Molecular Properties

• Compound Name: N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane
• PubChem CID: 167573183
• Molecular Formula: C49H61N7O8
• Molecular Weight: 876.07 g/mol
• Exact Mass: 875.46
• IUPAC Name: N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane
• SMILES: C.O=C(CCCC(=O)NCCc1ccc(N2C[C@@H]3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)cc1)NCCCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C48H57N7O8.CH4/c56-40-14-6-5-11-36(40)41(57)24-28-53-30-35-29-34(53)31-54(35)33-19-17-32(18-20-33)23-27-51-43(59)16-10-15-42(58)50-26-8-4-2-1-3-7-25-49-38-13-9-12-37-45(38)48(63)55(47(37)62)39-21-22-44(60)52-46(39)61;/h5-6,9,11-14,17-20,24,28,34-35,39,49,56H,1-4,7-8,10,15-16,21-23,25-27,29-31H2,(H,50,58)(H,51,59)(H,52,60,61);1H4/b28-24+;/t34-,35-,39?;/m0./s1
• InChIKey: GEJIERWLZLLEDX-BXRQDEHPSA-N
• XLogP: 5.49
• TPSA: 197.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.07
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane?

The IUPAC name of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane (CID 167573183) is N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane.

What is the SMILES notation for N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane?

The canonical SMILES for N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane is C.O=C(CCCC(=O)NCCc1ccc(N2C[C@@H]3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)cc1)NCCCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane?

The InChIKey is GEJIERWLZLLEDX-BXRQDEHPSA-N. The full InChI is InChI=1S/C48H57N7O8.CH4/c56-40-14-6-5-11-36(40)41(57)24-28-53-30-35-29-34(53)31-54(35)33-19-17-32(18-20-33)23-27-51-43(59)16-10-15-42(58)50-26-8-4-2-1-3-7-25-49-38-13-9-12-37-45(38)48(63)55(47(37)62)39-21-22-44(60)52-46(39)61;/h5-6,9,11-14,17-20,24,28,34-35,39,49,56H,1-4,7-8,10,15-16,21-23,25-27,29-31H2,(H,50,58)(H,51,59)(H,52,60,61);1H4/b28-24+;/t34-,35-,39?;/m0./s1.

What are the key properties of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane?

N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane has a molecular weight of 876.07 g/mol, XLogP of 5.49, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane is sourced from PubChem (CID 167573183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).