3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide

C45H54N6O10 — CID 174027299

About 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide

3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide (PubChem CID 174027299) has the molecular formula C45H54N6O10 and a molecular weight of 838.96 g/mol. Its IUPAC name is 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide
• PubChem CID: 174027299
• Molecular Formula: C45H54N6O10
• Molecular Weight: 838.96 g/mol
• Exact Mass: 838.39
• IUPAC Name: 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide
• SMILES: C[C@@H]1C[C@@H](CN/C=C/C(=O)c2ccccc2O)N(c2ccc(CCNC(=O)CCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C1
• InChI: InChI=1S/C45H54N6O10/c1-30-27-33(28-46-18-16-39(53)34-5-2-3-8-38(34)52)50(29-30)32-11-9-31(10-12-32)15-19-48-40(54)17-21-59-23-25-61-26-24-60-22-20-47-36-7-4-6-35-42(36)45(58)51(44(35)57)37-13-14-41(55)49-43(37)56/h2-12,16,18,30,33,37,46-47,52H,13-15,17,19-29H2,1H3,(H,48,54)(H,49,55,56)/b18-16+/t30-,33+,37?/m1/s1
• InChIKey: OXJWCYLNLVGRQT-AHLCCPRBSA-N
• XLogP: 3.21
• TPSA: 204.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.96
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide?

The IUPAC name of 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide (CID 174027299) is 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide.

What is the SMILES notation for 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide?

The canonical SMILES for 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide is C[C@@H]1C[C@@H](CN/C=C/C(=O)c2ccccc2O)N(c2ccc(CCNC(=O)CCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C1.

What is the InChIKey of 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide?

The InChIKey is OXJWCYLNLVGRQT-AHLCCPRBSA-N. The full InChI is InChI=1S/C45H54N6O10/c1-30-27-33(28-46-18-16-39(53)34-5-2-3-8-38(34)52)50(29-30)32-11-9-31(10-12-32)15-19-48-40(54)17-21-59-23-25-61-26-24-60-22-20-47-36-7-4-6-35-42(36)45(58)51(44(35)57)37-13-14-41(55)49-43(37)56/h2-12,16,18,30,33,37,46-47,52H,13-15,17,19-29H2,1H3,(H,48,54)(H,49,55,56)/b18-16+/t30-,33+,37?/m1/s1.

What are the key properties of 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide?

3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide has a molecular weight of 838.96 g/mol, XLogP of 3.21, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(2S,4R)-2-[[[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]amino]methyl]-4-methylpyrrolidin-1-yl]phenyl]ethyl]propanamide is sourced from PubChem (CID 174027299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).