1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate

C38H49N3O16 — CID 118684708

IUPAC1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate
SMILESO=C(CCCCC(CCCCC(=O)ON1C(=O)CCC1=O)(CCCCC(=O)ON1C(=O)CCC1=O)CCCCC(=O)ON1C(=O)CCC1=O)OC1C(=O)CCC1=O
InChIInChI=1S/C38H49N3O16/c42-25-13-14-26(43)37(25)54-33(50)9-1-5-21-38(22-6-2-10-34(51)55-39-27(44)15-16-28(39)45,23-7-3-11-35(52)56-40-29(46)17-18-30(40)47)24-8-4-12-36(53)57-41-31(48)19-20-32(41)49/h37H,1-24H2
InChIKeyXLWJPZJTGWJWAI-UHFFFAOYSA-N
MW803.81 g/mol
LogP2.88
Rot. Bonds24

About 1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate

1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate (PubChem CID 118684708) has the molecular formula C38H49N3O16 and a molecular weight of 803.81 g/mol. Its IUPAC name is 1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate.

Molecular Properties

Compound Name1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate
PubChem CID118684708
Molecular FormulaC38H49N3O16
Molecular Weight803.81 g/mol
Exact Mass803.31
IUPAC Name1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate
SMILESO=C(CCCCC(CCCCC(=O)ON1C(=O)CCC1=O)(CCCCC(=O)ON1C(=O)CCC1=O)CCCCC(=O)ON1C(=O)CCC1=O)OC1C(=O)CCC1=O
InChIInChI=1S/C38H49N3O16/c42-25-13-14-26(43)37(25)54-33(50)9-1-5-21-38(22-6-2-10-34(51)55-39-27(44)15-16-28(39)45,23-7-3-11-35(52)56-40-29(46)17-18-30(40)47)24-8-4-12-36(53)57-41-31(48)19-20-32(41)49/h37H,1-24H2
InChIKeyXLWJPZJTGWJWAI-UHFFFAOYSA-N
XLogP2.88
TPSA251.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.81
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate
CID 161141248
1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate;1-[10-(2,5-dioxopyrrol-1-yl)-6-[[6-(2,5-dioxopyrrol-1-yl)-2-[2-[6-(2,5-dioxopyrrol-1-yl)-2-[2-[6-(2,5-dioxopyrrol-1-yl)-2-[2-[6-(2,5-dioxopyrrol-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-5-oxoheptoxy]methyl]-4-oxohexoxy]ethyl]-4-oxohexoxy]ethyl]-4-oxohexoxy]ethyl]-4-oxohexoxy]methyl]-3,8-dioxodecyl]pyrrole-2,5-dione
CID 158935692
(2,5-dioxocyclopentyl) 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 171475250
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate
CID 59519855
1-O-[2-(2,5-dioxocyclopentyl)ethyl] 8-O-(2,5-dioxopyrrolidin-1-yl) octanedioate
CID 145391032
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate?
The IUPAC name of 1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate (CID 118684708) is 1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate.
What is the SMILES notation for 1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate?
The canonical SMILES for 1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate is O=C(CCCCC(CCCCC(=O)ON1C(=O)CCC1=O)(CCCCC(=O)ON1C(=O)CCC1=O)CCCCC(=O)ON1C(=O)CCC1=O)OC1C(=O)CCC1=O.
What is the InChIKey of 1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate?
The InChIKey is XLWJPZJTGWJWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O16/c42-25-13-14-26(43)37(25)54-33(50)9-1-5-21-38(22-6-2-10-34(51)55-39-27(44)15-16-28(39)45,23-7-3-11-35(52)56-40-29(46)17-18-30(40)47)24-8-4-12-36(53)57-41-31(48)19-20-32(41)49/h37H,1-24H2.
What are the key properties of 1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate?
1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate has a molecular weight of 803.81 g/mol, XLogP of 2.88, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate is sourced from PubChem (CID 118684708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).