N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide

C47H50N4O10S — CID 171058180

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide (PubChem CID 171058180) has the molecular formula C47H50N4O10S and a molecular weight of 863.00 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide
• PubChem CID: 171058180
• Molecular Formula: C47H50N4O10S
• Molecular Weight: 863.00 g/mol
• Exact Mass: 862.32
• IUPAC Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide
• SMILES: CCN(CCCCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1
• InChI: InChI=1S/C47H50N4O10S/c1-3-50(24-5-4-6-26-59-30-44(54)48-41-9-7-8-39-40(41)29-51(47(39)56)42-22-23-43(53)49-46(42)55)25-27-60-34-14-16-35(17-15-34)61-45-37(20-12-32-28-33(52)13-21-38(32)45)31-10-18-36(19-11-31)62(2,57)58/h7-21,28,42,52H,3-6,22-27,29-30H2,1-2H3,(H,48,54)(H,49,53,55)
• InChIKey: CUSLDMCAUWYEBP-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 180.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.00
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide?

The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide (CID 171058180) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide.

What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide?

The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide is CCN(CCCCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1.

What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide?

The InChIKey is CUSLDMCAUWYEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N4O10S/c1-3-50(24-5-4-6-26-59-30-44(54)48-41-9-7-8-39-40(41)29-51(47(39)56)42-22-23-43(53)49-46(42)55)25-27-60-34-14-16-35(17-15-34)61-45-37(20-12-32-28-33(52)13-21-38(32)45)31-10-18-36(19-11-31)62(2,57)58/h7-21,28,42,52H,3-6,22-27,29-30H2,1-2H3,(H,48,54)(H,49,53,55).

What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide?

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide has a molecular weight of 863.00 g/mol, XLogP of 6.70, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]pentoxy]acetamide is sourced from PubChem (CID 171058180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).