[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C62H80N4O17 — CID 147676694

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 147676694) has the molecular formula C62H80N4O17 and a molecular weight of 1153.33 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• PubChem CID: 147676694
• Molecular Formula: C62H80N4O17
• Molecular Weight: 1153.33 g/mol
• Exact Mass: 1152.55
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]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)CCCCOCCOCCOCCCCC(=O)COc2cccc3c2C(=O)N(C2(C)CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C62H80N4O17/c1-7-61(2,3)55(71)58(74)65-31-11-8-21-47(65)59(75)83-48(26-23-41-24-27-49(77-5)51(38-41)78-6)42-16-14-17-43(39-42)63-52(69)28-25-44(67)18-9-12-32-79-34-36-81-37-35-80-33-13-10-19-45(68)40-82-50-22-15-20-46-54(50)57(73)66(56(46)72)62(4)30-29-53(70)64-60(62)76/h14-17,20,22,24,27,38-39,47-48H,7-13,18-19,21,23,25-26,28-37,40H2,1-6H3,(H,63,69)(H,64,70,76)/t47-,48+,62?/m0/s1
• InChIKey: GOHUPPWPUHOWGQ-PQGZIMHDSA-N
• XLogP: 7.42
• TPSA: 265.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.33
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 147676694) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]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-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]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)CCCCOCCOCCOCCCCC(=O)COc2cccc3c2C(=O)N(C2(C)CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The InChIKey is GOHUPPWPUHOWGQ-PQGZIMHDSA-N. The full InChI is InChI=1S/C62H80N4O17/c1-7-61(2,3)55(71)58(74)65-31-11-8-21-47(65)59(75)83-48(26-23-41-24-27-49(77-5)51(38-41)78-6)42-16-14-17-43(39-42)63-52(69)28-25-44(67)18-9-12-32-79-34-36-81-37-35-80-33-13-10-19-45(68)40-82-50-22-15-20-46-54(50)57(73)66(56(46)72)62(4)30-29-53(70)64-60(62)76/h14-17,20,22,24,27,38-39,47-48H,7-13,18-19,21,23,25-26,28-37,40H2,1-6H3,(H,63,69)(H,64,70,76)/t47-,48+,62?/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 1153.33 g/mol, XLogP of 7.42, 35 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[8-[2-[2-[6-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 147676694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).