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

C57H71N5O15 — CID 170061348

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

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]ethoxy]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 170061348) has the molecular formula C57H71N5O15 and a molecular weight of 1066.21 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]ethoxy]butylamino]-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-[3-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]ethoxy]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 170061348
• Molecular Formula: C57H71N5O15
• Molecular Weight: 1066.21 g/mol
• Exact Mass: 1065.49
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]ethoxy]butylamino]-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)c1cccc(OCC(=O)NCCC(C)OCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3O)c1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C57H71N5O15/c1-8-40(37-30-48(72-5)52(74-7)49(31-37)73-6)54(66)61-26-10-9-14-44(61)57(69)77-45(20-15-35-16-21-46(70-3)47(28-35)71-4)36-12-11-13-39(29-36)76-33-51(64)59-24-23-34(2)75-27-25-58-38-17-18-41-42(32-38)56(68)62(55(41)67)43-19-22-50(63)60-53(43)65/h11-13,16-18,21,28-32,34,40,43-45,55,58,67H,8-10,14-15,19-20,22-27,33H2,1-7H3,(H,59,64)(H,60,63,65)/t34?,40-,43?,44-,45+,55?/m0/s1
• InChIKey: JUAIIPVRQOMFRK-MODJWIKZSA-N
• XLogP: 6.18
• TPSA: 239.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.21
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[3-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]ethoxy]butylamino]-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-[3-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]ethoxy]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 170061348) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]ethoxy]butylamino]-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-[3-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]ethoxy]butylamino]-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-[3-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]ethoxy]butylamino]-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)c1cccc(OCC(=O)NCCC(C)OCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3O)c1)c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is JUAIIPVRQOMFRK-MODJWIKZSA-N. The full InChI is InChI=1S/C57H71N5O15/c1-8-40(37-30-48(72-5)52(74-7)49(31-37)73-6)54(66)61-26-10-9-14-44(61)57(69)77-45(20-15-35-16-21-46(70-3)47(28-35)71-4)36-12-11-13-39(29-36)76-33-51(64)59-24-23-34(2)75-27-25-58-38-17-18-41-42(32-38)56(68)62(55(41)67)43-19-22-50(63)60-53(43)65/h11-13,16-18,21,28-32,34,40,43-45,55,58,67H,8-10,14-15,19-20,22-27,33H2,1-7H3,(H,59,64)(H,60,63,65)/t34?,40-,43?,44-,45+,55?/m0/s1.

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

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]ethoxy]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1066.21 g/mol, XLogP of 6.18, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]ethoxy]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 170061348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).