[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C61H77N5O15 — CID 134511310

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 134511310) has the molecular formula C61H77N5O15 and a molecular weight of 1120.31 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 134511310
• Molecular Formula: C61H77N5O15
• Molecular Weight: 1120.31 g/mol
• Exact Mass: 1119.54
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)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)NCCCCCCCCNC(=O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C61H77N5O15/c1-7-41(40-34-52(76-4)57(78-6)53(35-40)77-5)59(71)65-32-17-14-21-46(65)61(73)81-49(27-24-39-25-28-50(74-2)51(33-39)75-3)43-19-12-13-22-47(43)79-37-55(68)62-30-15-10-8-9-11-16-31-63-56(69)38-80-48-23-18-20-42-44(48)36-66(60(42)72)45-26-29-54(67)64-58(45)70/h12-13,18-20,22-23,25,28,33-35,41,45-46,49H,7-11,14-17,21,24,26-27,29-32,36-38H2,1-6H3,(H,62,68)(H,63,69)(H,64,67,70)/t41-,45?,46-,49+/m0/s1
• InChIKey: XZGOWXOVVRZMHY-QFXWTWRRSA-N
• XLogP: 7.31
• TPSA: 235.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.31
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 134511310) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)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)NCCCCCCCCNC(=O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is XZGOWXOVVRZMHY-QFXWTWRRSA-N. The full InChI is InChI=1S/C61H77N5O15/c1-7-41(40-34-52(76-4)57(78-6)53(35-40)77-5)59(71)65-32-17-14-21-46(65)61(73)81-49(27-24-39-25-28-50(74-2)51(33-39)75-3)43-19-12-13-22-47(43)79-37-55(68)62-30-15-10-8-9-11-16-31-63-56(69)38-80-48-23-18-20-42-44(48)36-66(60(42)72)45-26-29-54(67)64-58(45)70/h12-13,18-20,22-23,25,28,33-35,41,45-46,49H,7-11,14-17,21,24,26-27,29-32,36-38H2,1-6H3,(H,62,68)(H,63,69)(H,64,67,70)/t41-,45?,46-,49+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1120.31 g/mol, XLogP of 7.31, 30 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 134511310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).