[(1R)-3-(3,4-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

C58H68N4O13 — CID 157315163

About [(1R)-3-(3,4-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 157315163) has the molecular formula C58H68N4O13 and a molecular weight of 1029.20 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]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-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 157315163
• Molecular Formula: C58H68N4O13
• Molecular Weight: 1029.20 g/mol
• Exact Mass: 1028.48
• IUPAC Name: [(1R)-3-(3,4-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]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(C)c(C)c1)c1cccc(OCC(=O)NCCCCCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(C)c(OC)c(OC)c1
• InChI: InChI=1S/C58H68N4O13/c1-7-43(40-30-37(4)53(72-6)49(32-40)71-5)55(67)61-28-12-10-19-46(61)58(70)75-47(25-23-38-22-21-35(2)36(3)29-38)39-15-13-17-42(31-39)73-34-51(65)59-27-11-8-9-16-41(63)33-74-48-20-14-18-44-52(48)57(69)62(56(44)68)45-24-26-50(64)60-54(45)66/h13-15,17-18,20-22,29-32,43,45-47H,7-12,16,19,23-28,33-34H2,1-6H3,(H,59,65)(H,60,64,66)/t43-,45?,46-,47+/m0/s1
• InChIKey: SAXXSDACEJGBLV-ZIWGANIDSA-N
• XLogP: 7.53
• TPSA: 213.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.20
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [(1R)-3-(3,4-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]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-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (CID 157315163) is [(1R)-3-(3,4-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]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-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]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-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]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(C)c(C)c1)c1cccc(OCC(=O)NCCCCCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(C)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is SAXXSDACEJGBLV-ZIWGANIDSA-N. The full InChI is InChI=1S/C58H68N4O13/c1-7-43(40-30-37(4)53(72-6)49(32-40)71-5)55(67)61-28-12-10-19-46(61)58(70)75-47(25-23-38-22-21-35(2)36(3)29-38)39-15-13-17-42(31-39)73-34-51(65)59-27-11-8-9-16-41(63)33-74-48-20-14-18-44-52(48)57(69)62(56(44)68)45-24-26-50(64)60-54(45)66/h13-15,17-18,20-22,29-32,43,45-47H,7-12,16,19,23-28,33-34H2,1-6H3,(H,59,65)(H,60,64,66)/t43-,45?,46-,47+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1029.20 g/mol, XLogP of 7.53, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethylphenyl)-1-[3-[2-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 157315163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).