1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid

C184H327N2O45+ — CID 158572449

IUPAC1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)OC(C(=O)CCCOCCOCC(=O)O)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)O[N+]1(C=O)CCCC1=O.CCCCCCCCCCCC(=O)OC(C(=O)O)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)OCCOC.CCCCCCCCCCCC(=O)OC(C(=O)OCCOC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C66H115NO17.C61H107NO15.C57H104O13/c1-5-9-13-17-21-25-29-33-37-45-58(73)80-62(55(69)43-42-50-78-51-52-79-53-57(71)72)63(81-59(74)46-38-34-30-26-22-18-14-10-6-2)64(82-60(75)47-39-35-31-27-23-19-15-11-7-3)65(66(77)84-67(54-68)49-41-44-56(67)70)83-61(76)48-40-36-32-28-24-20-16-12-8-4;1-6-10-14-18-22-26-30-34-38-42-52(65)73-56(58(60(69)72-49-48-71-5)75-54(67)44-40-36-32-28-24-20-16-12-8-3)57(74-53(66)43-39-35-31-27-23-19-15-11-7-2)59(61(70)77-62-50(63)46-47-51(62)64)76-55(68)45-41-37-33-29-25-21-17-13-9-4;1-6-10-14-18-22-26-30-34-38-42-48(58)67-52(54(56(62)63)69-50(60)44-40-36-32-28-24-20-16-12-8-3)53(68-49(59)43-39-35-31-27-23-19-15-11-7-2)55(57(64)66-47-46-65-5)70-51(61)45-41-37-33-29-25-21-17-13-9-4/h54,62-65H,5-53H2,1-4H3;56-59H,6-49H2,1-5H3;52-55H,6-47H2,1-5H3,(H,62,63)/p+1
InChIKeyKUPKQZALLICJCF-UHFFFAOYSA-O
MW3287.61 g/mol
LogP43.24
Rot. Bonds165

About 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid

1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid (PubChem CID 158572449) has the molecular formula C184H327N2O45+ and a molecular weight of 3287.61 g/mol. Its IUPAC name is 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid
PubChem CID158572449
Molecular FormulaC184H327N2O45+
Molecular Weight3287.61 g/mol
Exact Mass3285.34
IUPAC Name1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)OC(C(=O)CCCOCCOCC(=O)O)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)O[N+]1(C=O)CCCC1=O.CCCCCCCCCCCC(=O)OC(C(=O)O)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)OCCOC.CCCCCCCCCCCC(=O)OC(C(=O)OCCOC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C66H115NO17.C61H107NO15.C57H104O13/c1-5-9-13-17-21-25-29-33-37-45-58(73)80-62(55(69)43-42-50-78-51-52-79-53-57(71)72)63(81-59(74)46-38-34-30-26-22-18-14-10-6-2)64(82-60(75)47-39-35-31-27-23-19-15-11-7-3)65(66(77)84-67(54-68)49-41-44-56(67)70)83-61(76)48-40-36-32-28-24-20-16-12-8-4;1-6-10-14-18-22-26-30-34-38-42-52(65)73-56(58(60(69)72-49-48-71-5)75-54(67)44-40-36-32-28-24-20-16-12-8-3)57(74-53(66)43-39-35-31-27-23-19-15-11-7-2)59(61(70)77-62-50(63)46-47-51(62)64)76-55(68)45-41-37-33-29-25-21-17-13-9-4;1-6-10-14-18-22-26-30-34-38-42-48(58)67-52(54(56(62)63)69-50(60)44-40-36-32-28-24-20-16-12-8-3)53(68-49(59)43-39-35-31-27-23-19-15-11-7-2)55(57(64)66-47-46-65-5)70-51(61)45-41-37-33-29-25-21-17-13-9-4/h54,62-65H,5-53H2,1-4H3;56-59H,6-49H2,1-5H3;52-55H,6-47H2,1-5H3,(H,62,63)/p+1
InChIKeyKUPKQZALLICJCF-UHFFFAOYSA-O
XLogP43.24
TPSA620.91 Ų
H-Bond Donors2
H-Bond Acceptors43
Rotatable Bonds165
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003287.61
LogP ≤ 543.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid with MolForge

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Related Compounds

[1-(14-aminotetradecylamino)-9-[2-[2-[2-[[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethylamino]ethylamino]-1,6-dioxo-2,3,5-tri(propanoyloxy)nonan-4-yl] propanoate;bis(2,5-dioxopyrrolidin-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate;2,3,4,5-tetra(propanoyloxy)hexanedioic acid
CID 158648134
[6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid
CID 58435453
[1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate
CID 159733139
(2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid
CID 102429529
(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid
CID 101204568
[3-[4-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 22969127
2-[2-(2,6-dioxopiperidin-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate
CID 143261786
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 2-(aminomethyl)-3-oxotetradecanoate
CID 154312556
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2-methoxyethoxy)ethoxy]acetate
CID 71356458
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
(2,5-dioxopyrrolidin-1-yl) 7-methoxyheptanoate
CID 90394451

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid?
The IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid (CID 158572449) is 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid.
What is the SMILES notation for 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid?
The canonical SMILES for 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid is CCCCCCCCCCCC(=O)OC(C(=O)CCCOCCOCC(=O)O)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)O[N+]1(C=O)CCCC1=O.CCCCCCCCCCCC(=O)OC(C(=O)O)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)OCCOC.CCCCCCCCCCCC(=O)OC(C(=O)OCCOC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid?
The InChIKey is KUPKQZALLICJCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C66H115NO17.C61H107NO15.C57H104O13/c1-5-9-13-17-21-25-29-33-37-45-58(73)80-62(55(69)43-42-50-78-51-52-79-53-57(71)72)63(81-59(74)46-38-34-30-26-22-18-14-10-6-2)64(82-60(75)47-39-35-31-27-23-19-15-11-7-3)65(66(77)84-67(54-68)49-41-44-56(67)70)83-61(76)48-40-36-32-28-24-20-16-12-8-4;1-6-10-14-18-22-26-30-34-38-42-52(65)73-56(58(60(69)72-49-48-71-5)75-54(67)44-40-36-32-28-24-20-16-12-8-3)57(74-53(66)43-39-35-31-27-23-19-15-11-7-2)59(61(70)77-62-50(63)46-47-51(62)64)76-55(68)45-41-37-33-29-25-21-17-13-9-4;1-6-10-14-18-22-26-30-34-38-42-48(58)67-52(54(56(62)63)69-50(60)44-40-36-32-28-24-20-16-12-8-3)53(68-49(59)43-39-35-31-27-23-19-15-11-7-2)55(57(64)66-47-46-65-5)70-51(61)45-41-37-33-29-25-21-17-13-9-4/h54,62-65H,5-53H2,1-4H3;56-59H,6-49H2,1-5H3;52-55H,6-47H2,1-5H3,(H,62,63)/p+1.
What are the key properties of 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid?
1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid has a molecular weight of 3287.61 g/mol, XLogP of 43.24, 165 rotatable bonds, 2 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-(2-methoxyethyl) 2,3,4,5-tetra(dodecanoyloxy)hexanedioate;2-[2-[5,6,7,8-tetra(dodecanoyloxy)-9-(1-formyl-2-oxopyrrolidin-1-ium-1-yl)oxy-4,9-dioxononoxy]ethoxy]acetic acid;2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid is sourced from PubChem (CID 158572449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).