(2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

C21H24F3N3O6 — CID 58247350

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCC#CC#CCC(=O)NCCCCC(NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H24F3N3O6/c1-2-3-4-5-6-7-11-16(28)25-14-9-8-10-15(26-20(32)21(22,23)24)19(31)33-27-17(29)12-13-18(27)30/h15H,2-3,8-14H2,1H3,(H,25,28)(H,26,32)
InChIKeyFNFKWUDGEBKQFP-UHFFFAOYSA-N
MW471.43 g/mol
LogP1.12
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 58247350) has the molecular formula C21H24F3N3O6 and a molecular weight of 471.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID58247350
Molecular FormulaC21H24F3N3O6
Molecular Weight471.43 g/mol
Exact Mass471.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCC#CC#CCC(=O)NCCCCC(NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H24F3N3O6/c1-2-3-4-5-6-7-11-16(28)25-14-9-8-10-15(26-20(32)21(22,23)24)19(31)33-27-17(29)12-13-18(27)30/h15H,2-3,8-14H2,1H3,(H,25,28)(H,26,32)
InChIKeyFNFKWUDGEBKQFP-UHFFFAOYSA-N
XLogP1.12
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 51.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 58247350) is (2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is CCCC#CC#CCC(=O)NCCCCC(NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is FNFKWUDGEBKQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O6/c1-2-3-4-5-6-7-11-16(28)25-14-9-8-10-15(26-20(32)21(22,23)24)19(31)33-27-17(29)12-13-18(27)30/h15H,2-3,8-14H2,1H3,(H,25,28)(H,26,32).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 471.43 g/mol, XLogP of 1.12, 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) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 58247350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).