(2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate

C22H36N4O6 — CID 123990635

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate
SMILESCC1CCCC(C)N1CC(=O)NCCC(=O)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C22H36N4O6/c1-16-7-6-8-17(2)25(16)15-19(28)24-14-12-18(27)23-13-5-3-4-9-22(31)32-26-20(29)10-11-21(26)30/h10-11,16-17,29-30H,3-9,12-15H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyMREWKQRXKUVPHJ-UHFFFAOYSA-N
MW452.55 g/mol
LogP1.30
Rot. Bonds12

About (2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate (PubChem CID 123990635) has the molecular formula C22H36N4O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate
PubChem CID123990635
Molecular FormulaC22H36N4O6
Molecular Weight452.55 g/mol
Exact Mass452.26
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate
SMILESCC1CCCC(C)N1CC(=O)NCCC(=O)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C22H36N4O6/c1-16-7-6-8-17(2)25(16)15-19(28)24-14-12-18(27)23-13-5-3-4-9-22(31)32-26-20(29)10-11-21(26)30/h10-11,16-17,29-30H,3-9,12-15H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyMREWKQRXKUVPHJ-UHFFFAOYSA-N
XLogP1.30
TPSA133.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino](313C)propanoate
CID 121340841
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate
CID 86291041
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]propanamide;hydrochloride
CID 176544879
3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-N-(4-oxohexyl)propanamide
CID 159541365
3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-N-(5-iodo-4-oxopentyl)propanamide
CID 158381785
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
N-(3-hydrazinyl-3-oxopropyl)-2-[(2R,6S)-2-methyl-6-(113C)methyl(2,6-13C2,115N)azinan-1-yl]acetamide
CID 70958043
benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate
CID 59404507
(2,5-dihydroxypyrrol-1-yl) 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
CID 90865614
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 104968240
CID 91242896
CID 91242896

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate (CID 123990635) is (2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate is CC1CCCC(C)N1CC(=O)NCCC(=O)NCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate?
The InChIKey is MREWKQRXKUVPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O6/c1-16-7-6-8-17(2)25(16)15-19(28)24-14-12-18(27)23-13-5-3-4-9-22(31)32-26-20(29)10-11-21(26)30/h10-11,16-17,29-30H,3-9,12-15H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate has a molecular weight of 452.55 g/mol, XLogP of 1.30, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate is sourced from PubChem (CID 123990635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).