(2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate

C16H25N3O5 — CID 91208863

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate
SMILESCC(NC(=O)CN1C(C)CCCC1C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C16H25N3O5/c1-10-5-4-6-11(2)18(10)9-13(20)17-12(3)16(23)24-19-14(21)7-8-15(19)22/h7-8,10-12,21-22H,4-6,9H2,1-3H3,(H,17,20)
InChIKeyXAABNTDRTVPVEX-UHFFFAOYSA-N
MW339.39 g/mol
LogP0.62
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate

(2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate (PubChem CID 91208863) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate
PubChem CID91208863
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate
SMILESCC(NC(=O)CN1C(C)CCCC1C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C16H25N3O5/c1-10-5-4-6-11(2)18(10)9-13(20)17-12(3)16(23)24-19-14(21)7-8-15(19)22/h7-8,10-12,21-22H,4-6,9H2,1-3H3,(H,17,20)
InChIKeyXAABNTDRTVPVEX-UHFFFAOYSA-N
XLogP0.62
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123293423
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(2,5-Dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
CID 90935387
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
(2,5-dihydroxypyrrol-1-yl) (2S)-4-oxoazetidine-2-carboxylate
CID 53687125
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-bromoacetyl)amino]hexanoate
CID 53781008
(2,5-Dihydroxypyrrol-1-yl) 2-(prop-2-enoylamino)hexanoate
CID 53829520

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate (CID 91208863) is (2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate is CC(NC(=O)CN1C(C)CCCC1C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate?
The InChIKey is XAABNTDRTVPVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-10-5-4-6-11(2)18(10)9-13(20)17-12(3)16(23)24-19-14(21)7-8-15(19)22/h7-8,10-12,21-22H,4-6,9H2,1-3H3,(H,17,20).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate?
(2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate has a molecular weight of 339.39 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 91208863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).