N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide

C60H77N9O9 — CID 168969995

About N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide

N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide (PubChem CID 168969995) has the molecular formula C60H77N9O9 and a molecular weight of 1068.33 g/mol. Its IUPAC name is N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide
• PubChem CID: 168969995
• Molecular Formula: C60H77N9O9
• Molecular Weight: 1068.33 g/mol
• Exact Mass: 1067.58
• IUPAC Name: N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide
• SMILES: CCC1C=C(c2ccncc2)NC(C2(Nc3cccc(C(=O)N[C@@H](C)c4ccc(OCCCCCCOCCOCCOCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)c3)CCNCC2)=N1
• InChI: InChI=1S/C60H77N9O9/c1-3-46-40-52(44-24-28-61-29-25-44)66-59(64-46)60(26-30-62-31-27-60)68-47-14-11-13-45(39-47)56(72)63-42(2)43-18-20-48(21-19-43)78-34-10-5-4-8-32-75-35-37-77-38-36-76-33-9-6-7-17-54(70)65-51-16-12-15-49-50(51)41-69(58(49)74)53-22-23-55(71)67-57(53)73/h11-16,18-21,24-25,28-29,39-40,42,46,53,62,68H,3-10,17,22-23,26-27,30-38,41H2,1-2H3,(H,63,72)(H,64,66)(H,65,70)(H,67,71,73)/t42-,46?,53?/m0/s1
• InChIKey: NQZPRGJGSODTDM-UTGLBOOSSA-N
• XLogP: 7.88
• TPSA: 222.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.33
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide?

The IUPAC name of N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide (CID 168969995) is N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide?

The canonical SMILES for N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide is CCC1C=C(c2ccncc2)NC(C2(Nc3cccc(C(=O)N[C@@H](C)c4ccc(OCCCCCCOCCOCCOCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)c3)CCNCC2)=N1.

What is the InChIKey of N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide?

The InChIKey is NQZPRGJGSODTDM-UTGLBOOSSA-N. The full InChI is InChI=1S/C60H77N9O9/c1-3-46-40-52(44-24-28-61-29-25-44)66-59(64-46)60(26-30-62-31-27-60)68-47-14-11-13-45(39-47)56(72)63-42(2)43-18-20-48(21-19-43)78-34-10-5-4-8-32-75-35-37-77-38-36-76-33-9-6-7-17-54(70)65-51-16-12-15-49-50(51)41-69(58(49)74)53-22-23-55(71)67-57(53)73/h11-16,18-21,24-25,28-29,39-40,42,46,53,62,68H,3-10,17,22-23,26-27,30-38,41H2,1-2H3,(H,63,72)(H,64,66)(H,65,70)(H,67,71,73)/t42-,46?,53?/m0/s1.

What are the key properties of N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide?

N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide has a molecular weight of 1068.33 g/mol, XLogP of 7.88, 30 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(4-ethyl-6-pyridin-4-yl-1,4-dihydropyrimidin-2-yl)piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 168969995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).