N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide

C53H64N10O9 — CID 168970341

About N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide

N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide (PubChem CID 168970341) has the molecular formula C53H64N10O9 and a molecular weight of 985.16 g/mol. Its IUPAC name is N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide
• PubChem CID: 168970341
• Molecular Formula: C53H64N10O9
• Molecular Weight: 985.16 g/mol
• Exact Mass: 984.49
• IUPAC Name: N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide
• SMILES: C[C@@H](NC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCNCC2)c1)c1cccc(OCCCCCCOCCOCCOCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C53H64N10O9/c1-36(56-49(66)39-10-6-11-40(33-39)60-53(20-24-55-25-21-53)52-59-48(61-62-52)37-17-22-54-23-18-37)38-9-7-12-41(34-38)72-27-5-3-2-4-26-69-29-31-71-32-30-70-28-19-47(65)57-44-14-8-13-42-43(44)35-63(51(42)68)45-15-16-46(64)58-50(45)67/h6-14,17-18,22-23,33-34,36,45,55,60H,2-5,15-16,19-21,24-32,35H2,1H3,(H,56,66)(H,57,65)(H,58,64,67)(H,59,61,62)/t36-,45?/m1/s1
• InChIKey: RZXPNDHFFFFKBS-LUKFXZHXSA-N
• XLogP: 5.83
• TPSA: 240.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	985.16
LogP ≤ 5	5.83
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-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The IUPAC name of N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide (CID 168970341) is N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The canonical SMILES for N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide is C[C@@H](NC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCNCC2)c1)c1cccc(OCCCCCCOCCOCCOCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The InChIKey is RZXPNDHFFFFKBS-LUKFXZHXSA-N. The full InChI is InChI=1S/C53H64N10O9/c1-36(56-49(66)39-10-6-11-40(33-39)60-53(20-24-55-25-21-53)52-59-48(61-62-52)37-17-22-54-23-18-37)38-9-7-12-41(34-38)72-27-5-3-2-4-26-69-29-31-71-32-30-70-28-19-47(65)57-44-14-8-13-42-43(44)35-63(51(42)68)45-15-16-46(64)58-50(45)67/h6-14,17-18,22-23,33-34,36,45,55,60H,2-5,15-16,19-21,24-32,35H2,1H3,(H,56,66)(H,57,65)(H,58,64,67)(H,59,61,62)/t36-,45?/m1/s1.

What are the key properties of N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide has a molecular weight of 985.16 g/mol, XLogP of 5.83, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 168970341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).