[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C59H78N6O16 — CID 134511244

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 134511244) has the molecular formula C59H78N6O16 and a molecular weight of 1127.30 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• PubChem CID: 134511244
• Molecular Formula: C59H78N6O16
• Molecular Weight: 1127.30 g/mol
• Exact Mass: 1126.55
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C59H78N6O16/c1-6-59(2,3)54(70)57(73)64-28-8-7-16-45(64)58(74)81-46(21-18-39-19-22-48(75-4)49(35-39)76-5)40-13-9-14-41(36-40)62-51(67)25-24-50(66)60-26-11-29-77-31-33-79-34-32-78-30-12-27-61-53(69)38-80-47-17-10-15-42-43(47)37-65(56(42)72)44-20-23-52(68)63-55(44)71/h9-10,13-15,17,19,22,35-36,44-46H,6-8,11-12,16,18,20-21,23-34,37-38H2,1-5H3,(H,60,66)(H,61,69)(H,62,67)(H,63,68,71)/t44?,45-,46+/m0/s1
• InChIKey: QARAOHDDFSIILU-HJZMVZFNSA-N
• XLogP: 4.93
• TPSA: 272.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.30
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 134511244) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The InChIKey is QARAOHDDFSIILU-HJZMVZFNSA-N. The full InChI is InChI=1S/C59H78N6O16/c1-6-59(2,3)54(70)57(73)64-28-8-7-16-45(64)58(74)81-46(21-18-39-19-22-48(75-4)49(35-39)76-5)40-13-9-14-41(36-40)62-51(67)25-24-50(66)60-26-11-29-77-31-33-79-34-32-78-30-12-27-61-53(69)38-80-47-17-10-15-42-43(47)37-65(56(42)72)44-20-23-52(68)63-55(44)71/h9-10,13-15,17,19,22,35-36,44-46H,6-8,11-12,16,18,20-21,23-34,37-38H2,1-5H3,(H,60,66)(H,61,69)(H,62,67)(H,63,68,71)/t44?,45-,46+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 1127.30 g/mol, XLogP of 4.93, 33 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 134511244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).