5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate

C46H58N4O31 — CID 87280927

IUPAC5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate
SMILESO=C(CCCC(=O)ON1C(=O)CCC1=O)OCOCC(COCC(COCOC(=O)CCCC(=O)ON1C(=O)CCC1=O)OCOC(=O)OCCCC(=O)ON1C(=O)CCC1=O)OCOC(=O)OCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C46H58N4O31/c51-31-11-12-32(52)47(31)78-41(61)7-1-5-39(59)74-25-68-23-29(72-27-76-45(65)70-19-3-9-43(63)80-49-35(55)15-16-36(49)56)21-67-22-30(24-69-26-75-40(60)6-2-8-42(62)79-48-33(53)13-14-34(48)54)73-28-77-46(66)71-20-4-10-44(64)81-50-37(57)17-18-38(50)58/h29-30H,1-28H2
InChIKeyYRXIEGHKQJMVOD-UHFFFAOYSA-N
MW1162.97 g/mol
LogP-0.64
Rot. Bonds38

About 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate

5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate (PubChem CID 87280927) has the molecular formula C46H58N4O31 and a molecular weight of 1162.97 g/mol. Its IUPAC name is 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate
PubChem CID87280927
Molecular FormulaC46H58N4O31
Molecular Weight1162.97 g/mol
Exact Mass1162.31
IUPAC Name5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate
SMILESO=C(CCCC(=O)ON1C(=O)CCC1=O)OCOCC(COCC(COCOC(=O)CCCC(=O)ON1C(=O)CCC1=O)OCOC(=O)OCCCC(=O)ON1C(=O)CCC1=O)OCOC(=O)OCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C46H58N4O31/c51-31-11-12-32(52)47(31)78-41(61)7-1-5-39(59)74-25-68-23-29(72-27-76-45(65)70-19-3-9-43(63)80-49-35(55)15-16-36(49)56)21-67-22-30(24-69-26-75-40(60)6-2-8-42(62)79-48-33(53)13-14-34(48)54)73-28-77-46(66)71-20-4-10-44(64)81-50-37(57)17-18-38(50)58/h29-30H,1-28H2
InChIKeyYRXIEGHKQJMVOD-UHFFFAOYSA-N
XLogP-0.64
TPSA424.53 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds38
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.97
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate with MolForge

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Related Compounds

5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] pentanedioate
CID 162161895
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate
CID 160965855
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-propyl pentanedioate
CID 88545010
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 4-(3-oxopropoxy)butanoate
CID 139256325
(2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate
CID 163776671
10-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) decanedioate
CID 174881111
(2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one
CID 167636990
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate
CID 121354388
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate?
The IUPAC name of 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate (CID 87280927) is 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate.
What is the SMILES notation for 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate?
The canonical SMILES for 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate is O=C(CCCC(=O)ON1C(=O)CCC1=O)OCOCC(COCC(COCOC(=O)CCCC(=O)ON1C(=O)CCC1=O)OCOC(=O)OCCCC(=O)ON1C(=O)CCC1=O)OCOC(=O)OCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate?
The InChIKey is YRXIEGHKQJMVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O31/c51-31-11-12-32(52)47(31)78-41(61)7-1-5-39(59)74-25-68-23-29(72-27-76-45(65)70-19-3-9-43(63)80-49-35(55)15-16-36(49)56)21-67-22-30(24-69-26-75-40(60)6-2-8-42(62)79-48-33(53)13-14-34(48)54)73-28-77-46(66)71-20-4-10-44(64)81-50-37(57)17-18-38(50)58/h29-30H,1-28H2.
What are the key properties of 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate?
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate has a molecular weight of 1162.97 g/mol, XLogP of -0.64, 38 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate is sourced from PubChem (CID 87280927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).