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

C58H69N7O15 — CID 154688395

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

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 154688395) has the molecular formula C58H69N7O15 and a molecular weight of 1104.22 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• PubChem CID: 154688395
• Molecular Formula: C58H69N7O15
• Molecular Weight: 1104.22 g/mol
• Exact Mass: 1103.49
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]propylamino]-2-oxoethoxy]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(OCC(=O)NCCCNC(=O)COc2c(OC)cc(/N=N/c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2OC)c1
• InChI: InChI=1S/C58H69N7O15/c1-8-58(2,3)53(69)56(72)64-27-10-9-18-43(64)57(73)80-44(22-19-35-20-23-45(74-4)46(28-35)75-5)36-14-11-15-38(29-36)78-33-50(67)59-25-13-26-60-51(68)34-79-52-47(76-6)30-37(31-48(52)77-7)62-63-41-17-12-16-39-40(41)32-65(55(39)71)42-21-24-49(66)61-54(42)70/h11-12,14-17,20,23,28-31,42-44H,8-10,13,18-19,21-22,24-27,32-34H2,1-7H3,(H,59,67)(H,60,68)(H,61,66,70)/b63-62+/t42?,43-,44+/m0/s1
• InChIKey: GEZKTBXHVGULHM-LKHQGNJTSA-N
• XLogP: 6.58
• TPSA: 268.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.22
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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': '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-[2-[3-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 154688395) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]propylamino]-2-oxoethoxy]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-[2-[3-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]propylamino]-2-oxoethoxy]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(OCC(=O)NCCCNC(=O)COc2c(OC)cc(/N=N/c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2OC)c1.

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

The InChIKey is GEZKTBXHVGULHM-LKHQGNJTSA-N. The full InChI is InChI=1S/C58H69N7O15/c1-8-58(2,3)53(69)56(72)64-27-10-9-18-43(64)57(73)80-44(22-19-35-20-23-45(74-4)46(28-35)75-5)36-14-11-15-38(29-36)78-33-50(67)59-25-13-26-60-51(68)34-79-52-47(76-6)30-37(31-48(52)77-7)62-63-41-17-12-16-39-40(41)32-65(55(39)71)42-21-24-49(66)61-54(42)70/h11-12,14-17,20,23,28-31,42-44H,8-10,13,18-19,21-22,24-27,32-34H2,1-7H3,(H,59,67)(H,60,68)(H,61,66,70)/b63-62+/t42?,43-,44+/m0/s1.

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

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 1104.22 g/mol, XLogP of 6.58, 26 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 154688395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).