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

C59H73N5O14 — CID 131954817

IUPAC[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]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)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C59H73N5O14/c1-7-41(39-34-49(74-4)54(76-6)50(35-39)75-5)56(68)63-31-15-12-22-45(63)59(71)78-46(26-23-37-24-27-47(72-2)48(32-37)73-3)38-18-16-19-40(33-38)77-36-52(66)61-30-14-11-9-8-10-13-29-60-43-21-17-20-42-53(43)58(70)64(57(42)69)44-25-28-51(65)62-55(44)67/h16-21,24,27,32-35,41,44-46,60H,7-15,22-23,25-26,28-31,36H2,1-6H3,(H,61,66)(H,62,65,67)/t41-,44?,45-,46+/m0/s1
InChIKeyUGNKMLZIYYBBFE-OMDDEEPXSA-N
MW1076.25 g/mol
LogP7.87
Rot. Bonds28

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

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 131954817) has the molecular formula C59H73N5O14 and a molecular weight of 1076.25 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]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-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
PubChem CID131954817
Molecular FormulaC59H73N5O14
Molecular Weight1076.25 g/mol
Exact Mass1075.52
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]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)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C59H73N5O14/c1-7-41(39-34-49(74-4)54(76-6)50(35-39)75-5)56(68)63-31-15-12-22-45(63)59(71)78-46(26-23-37-24-27-47(72-2)48(32-37)73-3)38-18-16-19-40(33-38)77-36-52(66)61-30-14-11-9-8-10-13-29-60-43-21-17-20-42-53(43)58(70)64(57(42)69)44-25-28-51(65)62-55(44)67/h16-21,24,27,32-35,41,44-46,60H,7-15,22-23,25-26,28-31,36H2,1-6H3,(H,61,66)(H,62,65,67)/t41-,44?,45-,46+/m0/s1
InChIKeyUGNKMLZIYYBBFE-OMDDEEPXSA-N
XLogP7.87
TPSA226.67 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.25
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]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-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 131954817) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]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-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]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-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]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)c1cccc(OCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The InChIKey is UGNKMLZIYYBBFE-OMDDEEPXSA-N. The full InChI is InChI=1S/C59H73N5O14/c1-7-41(39-34-49(74-4)54(76-6)50(35-39)75-5)56(68)63-31-15-12-22-45(63)59(71)78-46(26-23-37-24-27-47(72-2)48(32-37)73-3)38-18-16-19-40(33-38)77-36-52(66)61-30-14-11-9-8-10-13-29-60-43-21-17-20-42-53(43)58(70)64(57(42)69)44-25-28-51(65)62-55(44)67/h16-21,24,27,32-35,41,44-46,60H,7-15,22-23,25-26,28-31,36H2,1-6H3,(H,61,66)(H,62,65,67)/t41-,44?,45-,46+/m0/s1.
What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1076.25 g/mol, XLogP of 7.87, 28 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-[3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 131954817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).