N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C53H62FN11O10 — CID 164592665

About N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 164592665) has the molecular formula C53H62FN11O10 and a molecular weight of 1032.14 g/mol. Its IUPAC name is N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• PubChem CID: 164592665
• Molecular Formula: C53H62FN11O10
• Molecular Weight: 1032.14 g/mol
• Exact Mass: 1031.47
• IUPAC Name: N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• SMILES: C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1ccc(OCCCCCCOCCOCCOCCC(=O)N2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C53H62FN11O10/c1-35(58-50(68)37-8-7-9-38(30-37)56-33-46-60-61-49(62(46)2)43-16-18-55-34-57-43)36-10-12-39(13-11-36)75-24-6-4-3-5-23-72-26-28-74-29-27-73-25-17-48(67)64-21-19-63(20-22-64)45-32-41-40(31-42(45)54)52(70)65(53(41)71)44-14-15-47(66)59-51(44)69/h7-13,16,18,30-32,34-35,44,56H,3-6,14-15,17,19-29,33H2,1-2H3,(H,58,68)(H,59,66,69)/t35-,44?/m1/s1
• InChIKey: JTZWOQRHVNTGAA-HBUNMRBDSA-N
• XLogP: 4.64
• TPSA: 241.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.14
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The IUPAC name of N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 164592665) is N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

What is the SMILES notation for N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The canonical SMILES for N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1ccc(OCCCCCCOCCOCCOCCC(=O)N2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The InChIKey is JTZWOQRHVNTGAA-HBUNMRBDSA-N. The full InChI is InChI=1S/C53H62FN11O10/c1-35(58-50(68)37-8-7-9-38(30-37)56-33-46-60-61-49(62(46)2)43-16-18-55-34-57-43)36-10-12-39(13-11-36)75-24-6-4-3-5-23-72-26-28-74-29-27-73-25-17-48(67)64-21-19-63(20-22-64)45-32-41-40(31-42(45)54)52(70)65(53(41)71)44-14-15-47(66)59-51(44)69/h7-13,16,18,30-32,34-35,44,56H,3-6,14-15,17,19-29,33H2,1-2H3,(H,58,68)(H,59,66,69)/t35-,44?/m1/s1.

What are the key properties of N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 1032.14 g/mol, XLogP of 4.64, 26 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 164592665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).