(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate

C17H21N3O8 — CID 59863585

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate
SMILESO=C(CCN1C(=O)C=CC1=O)NCCOCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H21N3O8/c21-12(7-9-19-13(22)3-4-14(19)23)18-8-11-27-10-1-2-17(26)28-20-15(24)5-6-16(20)25/h3-4H,1-2,5-11H2,(H,18,21)
InChIKeyXLPUKAHBRPQLQD-UHFFFAOYSA-N
MW395.37 g/mol
LogP-1.18
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate (PubChem CID 59863585) has the molecular formula C17H21N3O8 and a molecular weight of 395.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate
PubChem CID59863585
Molecular FormulaC17H21N3O8
Molecular Weight395.37 g/mol
Exact Mass395.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate
SMILESO=C(CCN1C(=O)C=CC1=O)NCCOCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H21N3O8/c21-12(7-9-19-13(22)3-4-14(19)23)18-8-11-27-10-1-2-17(26)28-20-15(24)5-6-16(20)25/h3-4H,1-2,5-11H2,(H,18,21)
InChIKeyXLPUKAHBRPQLQD-UHFFFAOYSA-N
XLogP-1.18
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate (CID 59863585) is (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate is O=C(CCN1C(=O)C=CC1=O)NCCOCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate?
The InChIKey is XLPUKAHBRPQLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O8/c21-12(7-9-19-13(22)3-4-14(19)23)18-8-11-27-10-1-2-17(26)28-20-15(24)5-6-16(20)25/h3-4H,1-2,5-11H2,(H,18,21).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate has a molecular weight of 395.37 g/mol, XLogP of -1.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoate is sourced from PubChem (CID 59863585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).