[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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C61H78N6O14 — CID 121448617

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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCCCCCNC(=O)CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C61H78N6O14/c1-7-43(41-34-52(77-4)57(79-6)53(35-41)78-5)59(72)66-31-15-12-22-48(66)61(74)81-49(26-23-39-24-27-50(75-2)51(32-39)76-3)40-18-16-19-42(33-40)80-38-56(70)63-30-14-11-9-8-10-13-29-62-55(69)36-64-46-21-17-20-44-45(46)37-67(60(44)73)47-25-28-54(68)65-58(47)71/h16-21,24,27,32-35,43,47-49,64H,7-15,22-23,25-26,28-31,36-38H2,1-6H3,(H,62,69)(H,63,70)(H,65,68,71)/t43-,47?,48-,49?/m0/s1
InChIKeyZISOKVFACTZVRS-LHHOTTLPSA-N
MW1119.32 g/mol
LogP7.35
Rot. Bonds30

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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 121448617) has the molecular formula C61H78N6O14 and a molecular weight of 1119.32 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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
PubChem CID121448617
Molecular FormulaC61H78N6O14
Molecular Weight1119.32 g/mol
Exact Mass1118.56
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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCCCCCNC(=O)CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C61H78N6O14/c1-7-43(41-34-52(77-4)57(79-6)53(35-41)78-5)59(72)66-31-15-12-22-48(66)61(74)81-49(26-23-39-24-27-50(75-2)51(32-39)76-3)40-18-16-19-42(33-40)80-38-56(70)63-30-14-11-9-8-10-13-29-62-55(69)36-64-46-21-17-20-44-45(46)37-67(60(44)73)47-25-28-54(68)65-58(47)71/h16-21,24,27,32-35,43,47-49,64H,7-15,22-23,25-26,28-31,36-38H2,1-6H3,(H,62,69)(H,63,70)(H,65,68,71)/t43-,47?,48-,49?/m0/s1
InChIKeyZISOKVFACTZVRS-LHHOTTLPSA-N
XLogP7.35
TPSA238.70 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.32
LogP ≤ 57.35
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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 121448617) 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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCCCCCNC(=O)CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1)c1cc(OC)c(OC)c(OC)c1.
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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The InChIKey is ZISOKVFACTZVRS-LHHOTTLPSA-N. The full InChI is InChI=1S/C61H78N6O14/c1-7-43(41-34-52(77-4)57(79-6)53(35-41)78-5)59(72)66-31-15-12-22-48(66)61(74)81-49(26-23-39-24-27-50(75-2)51(32-39)76-3)40-18-16-19-42(33-40)80-38-56(70)63-30-14-11-9-8-10-13-29-62-55(69)36-64-46-21-17-20-44-45(46)37-67(60(44)73)47-25-28-54(68)65-58(47)71/h16-21,24,27,32-35,43,47-49,64H,7-15,22-23,25-26,28-31,36-38H2,1-6H3,(H,62,69)(H,63,70)(H,65,68,71)/t43-,47?,48-,49?/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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1119.32 g/mol, XLogP of 7.35, 30 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-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 121448617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).