(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate

C22H30N2O11 — CID 58862845

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=COCCCOC(=O)CN(CC(=O)OCCCOC=C)C(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H30N2O11/c1-3-31-11-5-13-33-21(29)15-23(16-22(30)34-14-6-12-32-4-2)17(25)9-10-20(28)35-24-18(26)7-8-19(24)27/h3-4H,1-2,5-16H2
InChIKeyHLQORWRQLICZNQ-UHFFFAOYSA-N
MW498.49 g/mol
LogP0.39
Rot. Bonds18

About (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 58862845) has the molecular formula C22H30N2O11 and a molecular weight of 498.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID58862845
Molecular FormulaC22H30N2O11
Molecular Weight498.49 g/mol
Exact Mass498.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=COCCCOC(=O)CN(CC(=O)OCCCOC=C)C(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H30N2O11/c1-3-31-11-5-13-33-21(29)15-23(16-22(30)34-14-6-12-32-4-2)17(25)9-10-20(28)35-24-18(26)7-8-19(24)27/h3-4H,1-2,5-16H2
InChIKeyHLQORWRQLICZNQ-UHFFFAOYSA-N
XLogP0.39
TPSA155.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate (CID 58862845) is (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate is C=COCCCOC(=O)CN(CC(=O)OCCCOC=C)C(=O)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is HLQORWRQLICZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O11/c1-3-31-11-5-13-33-21(29)15-23(16-22(30)34-14-6-12-32-4-2)17(25)9-10-20(28)35-24-18(26)7-8-19(24)27/h3-4H,1-2,5-16H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 498.49 g/mol, XLogP of 0.39, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 58862845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).