2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide

C48H52N4O9 — CID 163403446

About 2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide

2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide (PubChem CID 163403446) has the molecular formula C48H52N4O9 and a molecular weight of 828.96 g/mol. Its IUPAC name is 2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide
• PubChem CID: 163403446
• Molecular Formula: C48H52N4O9
• Molecular Weight: 828.96 g/mol
• Exact Mass: 828.37
• IUPAC Name: 2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCO[C@@H]2CCN(C(=O)Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)cc1)c1ccccc1
• InChI: InChI=1S/C48H52N4O9/c1-3-40(33-7-5-4-6-8-33)46(34-10-14-37(53)15-11-34)35-12-16-38(17-13-35)60-24-23-50(2)45(56)31-59-25-26-61-39-21-22-51(30-39)44(55)28-32-9-18-41-36(27-32)29-52(48(41)58)42-19-20-43(54)49-47(42)57/h4-18,27,39,42,53H,3,19-26,28-31H2,1-2H3,(H,49,54,57)/b46-40-/t39-,42?/m1/s1
• InChIKey: GXOYVJUOXSWFSY-JJADCDPMSA-N
• XLogP: 5.24
• TPSA: 155.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.96
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide?

The IUPAC name of 2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide (CID 163403446) is 2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide.

What is the SMILES notation for 2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide?

The canonical SMILES for 2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCO[C@@H]2CCN(C(=O)Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)cc1)c1ccccc1.

What is the InChIKey of 2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide?

The InChIKey is GXOYVJUOXSWFSY-JJADCDPMSA-N. The full InChI is InChI=1S/C48H52N4O9/c1-3-40(33-7-5-4-6-8-33)46(34-10-14-37(53)15-11-34)35-12-16-38(17-13-35)60-24-23-50(2)45(56)31-59-25-26-61-39-21-22-51(30-39)44(55)28-32-9-18-41-36(27-32)29-52(48(41)58)42-19-20-43(54)49-47(42)57/h4-18,27,39,42,53H,3,19-26,28-31H2,1-2H3,(H,49,54,57)/b46-40-/t39-,42?/m1/s1.

What are the key properties of 2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide?

2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide has a molecular weight of 828.96 g/mol, XLogP of 5.24, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3R)-1-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetyl]pyrrolidin-3-yl]oxyethoxy]-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide is sourced from PubChem (CID 163403446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).