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

C21H24F3N3O6 — CID 123293423

IUPAC(2,5-dihydroxypyrrol-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)ccc1O
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/h12-13,15,29-30H,2-3,8-11,14H2,1H3,(H,25,28)(H,26,32)
InChIKeyCFUARZMLQUJZEN-UHFFFAOYSA-N
MW471.43 g/mol
LogP1.39
Rot. Bonds10

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

(2,5-dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 123293423) has the molecular formula C21H24F3N3O6 and a molecular weight of 471.43 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID123293423
Molecular FormulaC21H24F3N3O6
Molecular Weight471.43 g/mol
Exact Mass471.16
IUPAC Name(2,5-dihydroxypyrrol-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)ccc1O
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/h12-13,15,29-30H,2-3,8-11,14H2,1H3,(H,25,28)(H,26,32)
InChIKeyCFUARZMLQUJZEN-UHFFFAOYSA-N
XLogP1.39
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-Dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
N-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]-2,2,2-trifluoroacetamide
CID 91392457
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498
(2,5-Dihydroxypyrrol-1-yl) 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91522402
(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate
CID 123154022
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 123293423) is (2,5-dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-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)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is CFUARZMLQUJZEN-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/h12-13,15,29-30H,2-3,8-11,14H2,1H3,(H,25,28)(H,26,32).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
(2,5-dihydroxypyrrol-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 1.39, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 123293423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).