1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate

C20H30N2O8 — CID 126540985

IUPAC1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate
SMILESCN(OC(=O)CCCCCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)CCC=O
InChIInChI=1S/C20H30N2O8/c1-21(16(24)10-9-15-23)29-19(27)11-7-5-3-2-4-6-8-12-20(28)30-22-17(25)13-14-18(22)26/h15H,2-14H2,1H3
InChIKeyXFEZJQZVAPSHJR-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.00
Rot. Bonds14

About 1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate

1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate (PubChem CID 126540985) has the molecular formula C20H30N2O8 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate.

Molecular Properties

Compound Name1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate
PubChem CID126540985
Molecular FormulaC20H30N2O8
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate
SMILESCN(OC(=O)CCCCCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)CCC=O
InChIInChI=1S/C20H30N2O8/c1-21(16(24)10-9-15-23)29-19(27)11-7-5-3-2-4-6-8-12-20(28)30-22-17(25)13-14-18(22)26/h15H,2-14H2,1H3
InChIKeyXFEZJQZVAPSHJR-UHFFFAOYSA-N
XLogP2.00
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-oxohexanoate;1-methoxypyrrolidine-2,5-dione
CID 144956392
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 4-(3-oxopropoxy)butanoate
CID 139256325
(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
CID 6443861
(2,5-dioxopyrrolidin-1-yl) 6-[[(E)-but-2-en-2-yl]-methylamino]hexanoate
CID 146671025
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(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-(dimethylamino)butanoate;ethane
CID 178100536
(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) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate?
The IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate (CID 126540985) is 1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate.
What is the SMILES notation for 1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate?
The canonical SMILES for 1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate is CN(OC(=O)CCCCCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)CCC=O.
What is the InChIKey of 1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate?
The InChIKey is XFEZJQZVAPSHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O8/c1-21(16(24)10-9-15-23)29-19(27)11-7-5-3-2-4-6-8-12-20(28)30-22-17(25)13-14-18(22)26/h15H,2-14H2,1H3.
What are the key properties of 1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate?
1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate has a molecular weight of 426.47 g/mol, XLogP of 2.00, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate is sourced from PubChem (CID 126540985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).