(2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate

C17H28N2O5S — CID 58756285

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate
SMILESCCCSCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H28N2O5S/c1-2-12-25-13-6-7-14(20)18-11-5-3-4-8-17(23)24-19-15(21)9-10-16(19)22/h2-13H2,1H3,(H,18,20)
InChIKeyJGSVMZUMIRUAFV-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.19
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate (PubChem CID 58756285) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate
PubChem CID58756285
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate
SMILESCCCSCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H28N2O5S/c1-2-12-25-13-6-7-14(20)18-11-5-3-4-8-17(23)24-19-15(21)9-10-16(19)22/h2-13H2,1H3,(H,18,20)
InChIKeyJGSVMZUMIRUAFV-UHFFFAOYSA-N
XLogP2.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
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) 6-(4-propylsulfanylbutanoylamino)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate (CID 58756285) is (2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate is CCCSCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate?
The InChIKey is JGSVMZUMIRUAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-2-12-25-13-6-7-14(20)18-11-5-3-4-8-17(23)24-19-15(21)9-10-16(19)22/h2-13H2,1H3,(H,18,20).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-(4-propylsulfanylbutanoylamino)hexanoate has a molecular weight of 372.49 g/mol, XLogP of 2.19, 13 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) 6-(4-propylsulfanylbutanoylamino)hexanoate is sourced from PubChem (CID 58756285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).