(2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate

C26H46N2O5 — CID 87093708

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CCN)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C26H46N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)22(20-21-27)26(32)33-28-24(30)18-19-25(28)31/h22H,2-21,27H2,1H3
InChIKeyIDZHSJUDMFEHNY-UHFFFAOYSA-N
MW466.66 g/mol
LogP5.39
Rot. Bonds21

About (2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate

(2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate (PubChem CID 87093708) has the molecular formula C26H46N2O5 and a molecular weight of 466.66 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate
PubChem CID87093708
Molecular FormulaC26H46N2O5
Molecular Weight466.66 g/mol
Exact Mass466.34
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CCN)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C26H46N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)22(20-21-27)26(32)33-28-24(30)18-19-25(28)31/h22H,2-21,27H2,1H3
InChIKeyIDZHSJUDMFEHNY-UHFFFAOYSA-N
XLogP5.39
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2,5-dioxopyrrolidin-1-yl) 2-(aminomethyl)-3-oxotetradecanoate
CID 154312556
13-(2-aminoethyl)pentacosane-12,14-dione
CID 87068334
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 2-(4-aminophenyl)-3-oxodecanoate
CID 87186199
(2,5-dioxopyrrolidin-1-yl) 2-propylheptanoate
CID 166769145
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate
CID 21309939
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyhexadecanoate
CID 72989073
(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate
CID 89263490
(2,5-dioxopyrrolidin-1-yl) 3-oxohexadecanoate
CID 112758569

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate (CID 87093708) is (2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate is CCCCCCCCCCCCCCCCCC(=O)C(CCN)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate?
The InChIKey is IDZHSJUDMFEHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)22(20-21-27)26(32)33-28-24(30)18-19-25(28)31/h22H,2-21,27H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate?
(2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate has a molecular weight of 466.66 g/mol, XLogP of 5.39, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate is sourced from PubChem (CID 87093708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).