(2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate

C22H38N2O5 — CID 91239225

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate
SMILESCCCCCCCCC(CCCCCC)C(=O)NCC(=O)On1c(O)ccc1O
InChIInChI=1S/C22H38N2O5/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)22(28)23-17-21(27)29-24-19(25)15-16-20(24)26/h15-16,18,25-26H,3-14,17H2,1-2H3,(H,23,28)
InChIKeyKBYIGZIQONPKHN-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.31
Rot. Bonds16

About (2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate

(2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate (PubChem CID 91239225) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate
PubChem CID91239225
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate
SMILESCCCCCCCCC(CCCCCC)C(=O)NCC(=O)On1c(O)ccc1O
InChIInChI=1S/C22H38N2O5/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)22(28)23-17-21(27)29-24-19(25)15-16-20(24)26/h15-16,18,25-26H,3-14,17H2,1-2H3,(H,23,28)
InChIKeyKBYIGZIQONPKHN-UHFFFAOYSA-N
XLogP4.31
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate
CID 123154022
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate
CID 123212089
(2,5-Dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123293423
(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate
CID 123303776
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-4-oxobutanoate
CID 123584274
(2,5-Dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
CID 91053181
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dihydroxypyrrol-1-yl) 6-formamidohexanoate
CID 53633447
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate (CID 91239225) is (2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate is CCCCCCCCC(CCCCCC)C(=O)NCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate?
The InChIKey is KBYIGZIQONPKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)22(28)23-17-21(27)29-24-19(25)15-16-20(24)26/h15-16,18,25-26H,3-14,17H2,1-2H3,(H,23,28).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate?
(2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate has a molecular weight of 410.56 g/mol, XLogP of 4.31, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate is sourced from PubChem (CID 91239225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).