3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide

C46H52N6O12 — CID 155445497

IUPAC3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide
SMILESO=C(CCOCCOCCOCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCc1cccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2ccccc2O)c1
InChIInChI=1S/C46H52N6O12/c53-37-9-2-1-7-34(37)38(54)14-18-50-27-33-26-32(50)28-51(33)31-6-3-5-30(25-31)13-16-47-40(55)15-19-61-21-23-63-24-22-62-20-17-48-42(57)29-64-39-10-4-8-35-43(39)46(60)52(45(35)59)36-11-12-41(56)49-44(36)58/h1-10,14,18,25,32-33,36,53H,11-13,15-17,19-24,26-29H2,(H,47,55)(H,48,57)(H,49,56,58)/b18-14+/t32-,33-,36?/m1/s1
InChIKeyAGGDVOFCDSDUNG-QOXJJGAASA-N
MW880.95 g/mol
LogP1.75
Rot. Bonds23

About 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide

3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide (PubChem CID 155445497) has the molecular formula C46H52N6O12 and a molecular weight of 880.95 g/mol. Its IUPAC name is 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide
PubChem CID155445497
Molecular FormulaC46H52N6O12
Molecular Weight880.95 g/mol
Exact Mass880.36
IUPAC Name3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide
SMILESO=C(CCOCCOCCOCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCc1cccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2ccccc2O)c1
InChIInChI=1S/C46H52N6O12/c53-37-9-2-1-7-34(37)38(54)14-18-50-27-33-26-32(50)28-51(33)31-6-3-5-30(25-31)13-16-47-40(55)15-19-61-21-23-63-24-22-62-20-17-48-42(57)29-64-39-10-4-8-35-43(39)46(60)52(45(35)59)36-11-12-41(56)49-44(36)58/h1-10,14,18,25,32-33,36,53H,11-13,15-17,19-24,26-29H2,(H,47,55)(H,48,57)(H,49,56,58)/b18-14+/t32-,33-,36?/m1/s1
InChIKeyAGGDVOFCDSDUNG-QOXJJGAASA-N
XLogP1.75
TPSA222.45 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.95
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide?
The IUPAC name of 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide (CID 155445497) is 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide.
What is the SMILES notation for 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide?
The canonical SMILES for 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide is O=C(CCOCCOCCOCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCc1cccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2ccccc2O)c1.
What is the InChIKey of 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide?
The InChIKey is AGGDVOFCDSDUNG-QOXJJGAASA-N. The full InChI is InChI=1S/C46H52N6O12/c53-37-9-2-1-7-34(37)38(54)14-18-50-27-33-26-32(50)28-51(33)31-6-3-5-30(25-31)13-16-47-40(55)15-19-61-21-23-63-24-22-62-20-17-48-42(57)29-64-39-10-4-8-35-43(39)46(60)52(45(35)59)36-11-12-41(56)49-44(36)58/h1-10,14,18,25,32-33,36,53H,11-13,15-17,19-24,26-29H2,(H,47,55)(H,48,57)(H,49,56,58)/b18-14+/t32-,33-,36?/m1/s1.
What are the key properties of 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide?
3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide has a molecular weight of 880.95 g/mol, XLogP of 1.75, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]propanamide is sourced from PubChem (CID 155445497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).