[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

C64H74N6O16 — CID 164952748

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 164952748) has the molecular formula C64H74N6O16 and a molecular weight of 1183.32 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 164952748
• Molecular Formula: C64H74N6O16
• Molecular Weight: 1183.32 g/mol
• Exact Mass: 1182.52
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)NCCCC(=O)COc1c(OC)cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1OC)c1cc(C)c(OC)c(OC)c1
• InChI: InChI=1S/C64H74N6O16/c1-9-43(40-30-38(2)59(83-8)54(32-40)80-5)62(75)69-29-13-12-20-49(69)64(77)86-51(25-22-39-23-26-52(78-3)53(31-39)79-4)45-17-10-11-21-50(45)84-37-58(73)65-28-15-16-42(71)36-85-60-55(81-6)33-41(34-56(60)82-7)67-68-47-19-14-18-44-46(47)35-70(63(44)76)48-24-27-57(72)66-61(48)74/h10-11,14,17-19,21,23,26,30-34,43,48-49,51H,9,12-13,15-16,20,22,24-25,27-29,35-37H2,1-8H3,(H,65,73)(H,66,72,74)/b68-67+/t43-,48?,49-,51+/m0/s1
• InChIKey: LZAFYASLUIOYAD-BDNJRIJNSA-N
• XLogP: 8.94
• TPSA: 257.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.32
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_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-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (CID 164952748) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)NCCCC(=O)COc1c(OC)cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1OC)c1cc(C)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is LZAFYASLUIOYAD-BDNJRIJNSA-N. The full InChI is InChI=1S/C64H74N6O16/c1-9-43(40-30-38(2)59(83-8)54(32-40)80-5)62(75)69-29-13-12-20-49(69)64(77)86-51(25-22-39-23-26-52(78-3)53(31-39)79-4)45-17-10-11-21-50(45)84-37-58(73)65-28-15-16-42(71)36-85-60-55(81-6)33-41(34-56(60)82-7)67-68-47-19-14-18-44-46(47)35-70(63(44)76)48-24-27-57(72)66-61(48)74/h10-11,14,17-19,21,23,26,30-34,43,48-49,51H,9,12-13,15-16,20,22,24-25,27-29,35-37H2,1-8H3,(H,65,73)(H,66,72,74)/b68-67+/t43-,48?,49-,51+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1183.32 g/mol, XLogP of 8.94, 28 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 164952748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).