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

C59H74N6O14 — CID 121448582

IUPAC[3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)NCCCCCCCCNC(=O)CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)cc1OC
InChIInChI=1S/C59H74N6O14/c1-73-48-25-22-38(30-49(48)74-2)21-24-47(79-59(72)46-20-10-13-29-64(46)55(69)33-39-31-50(75-3)56(77-5)51(32-39)76-4)40-16-14-17-41(34-40)78-37-54(68)61-28-12-9-7-6-8-11-27-60-53(67)35-62-44-19-15-18-42-43(44)36-65(58(42)71)45-23-26-52(66)63-57(45)70/h14-19,22,25,30-32,34,45-47,62H,6-13,20-21,23-24,26-29,33,35-37H2,1-5H3,(H,60,67)(H,61,68)(H,63,66,70)/t45?,46-,47?/m0/s1
InChIKeyKCEIFGYOAHEWRG-HCAOEMGASA-N
MW1091.27 g/mol
LogP6.40
Rot. Bonds29

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

[3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 121448582) has the molecular formula C59H74N6O14 and a molecular weight of 1091.27 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
PubChem CID121448582
Molecular FormulaC59H74N6O14
Molecular Weight1091.27 g/mol
Exact Mass1090.53
IUPAC Name[3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)NCCCCCCCCNC(=O)CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)cc1OC
InChIInChI=1S/C59H74N6O14/c1-73-48-25-22-38(30-49(48)74-2)21-24-47(79-59(72)46-20-10-13-29-64(46)55(69)33-39-31-50(75-3)56(77-5)51(32-39)76-4)40-16-14-17-41(34-40)78-37-54(68)61-28-12-9-7-6-8-11-27-60-53(67)35-62-44-19-15-18-42-43(44)36-65(58(42)71)45-23-26-52(66)63-57(45)70/h14-19,22,25,30-32,34,45-47,62H,6-13,20-21,23-24,26-29,33,35-37H2,1-5H3,(H,60,67)(H,61,68)(H,63,66,70)/t45?,46-,47?/m0/s1
InChIKeyKCEIFGYOAHEWRG-HCAOEMGASA-N
XLogP6.40
TPSA238.70 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.27
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 121448582) is [3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)NCCCCCCCCNC(=O)CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The InChIKey is KCEIFGYOAHEWRG-HCAOEMGASA-N. The full InChI is InChI=1S/C59H74N6O14/c1-73-48-25-22-38(30-49(48)74-2)21-24-47(79-59(72)46-20-10-13-29-64(46)55(69)33-39-31-50(75-3)56(77-5)51(32-39)76-4)40-16-14-17-41(34-40)78-37-54(68)61-28-12-9-7-6-8-11-27-60-53(67)35-62-44-19-15-18-42-43(44)36-65(58(42)71)45-23-26-52(66)63-57(45)70/h14-19,22,25,30-32,34,45-47,62H,6-13,20-21,23-24,26-29,33,35-37H2,1-5H3,(H,60,67)(H,61,68)(H,63,66,70)/t45?,46-,47?/m0/s1.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
[3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 1091.27 g/mol, XLogP of 6.40, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 121448582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).