(2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate

C16H25N3O6 — CID 59537015

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate
SMILESCCC(=O)NCCCCC(NC(=O)CC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H25N3O6/c1-3-12(20)17-10-6-5-7-11(18-13(21)4-2)16(24)25-19-14(22)8-9-15(19)23/h11H,3-10H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyXBTYFJPNUKSOJG-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.18
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate

(2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate (PubChem CID 59537015) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate
PubChem CID59537015
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate
SMILESCCC(=O)NCCCCC(NC(=O)CC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H25N3O6/c1-3-12(20)17-10-6-5-7-11(18-13(21)4-2)16(24)25-19-14(22)8-9-15(19)23/h11H,3-10H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyXBTYFJPNUKSOJG-UHFFFAOYSA-N
XLogP0.18
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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) 2,6-bis(propanoylamino)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate (CID 59537015) is (2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate is CCC(=O)NCCCCC(NC(=O)CC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate?
The InChIKey is XBTYFJPNUKSOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-3-12(20)17-10-6-5-7-11(18-13(21)4-2)16(24)25-19-14(22)8-9-15(19)23/h11H,3-10H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate?
(2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate has a molecular weight of 355.39 g/mol, XLogP of 0.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate is sourced from PubChem (CID 59537015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).