11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide

C33H58N4O3S — CID 71069938

IUPAC11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
SMILESCCCCCCCCCC(=O)NC(CCCSC)C(=O)NCCCCCCCCCCC(=O)NCc1ccncc1
InChIInChI=1S/C33H58N4O3S/c1-3-4-5-6-9-13-16-21-32(39)37-30(19-18-27-41-2)33(40)35-24-17-14-11-8-7-10-12-15-20-31(38)36-28-29-22-25-34-26-23-29/h22-23,25-26,30H,3-21,24,27-28H2,1-2H3,(H,35,40)(H,36,38)(H,37,39)
InChIKeyRNIIMZHGLJAPHD-UHFFFAOYSA-N
MW590.92 g/mol
LogP7.09
Rot. Bonds27

About 11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide

11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide (PubChem CID 71069938) has the molecular formula C33H58N4O3S and a molecular weight of 590.92 g/mol. Its IUPAC name is 11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide.

Molecular Properties

Compound Name11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
PubChem CID71069938
Molecular FormulaC33H58N4O3S
Molecular Weight590.92 g/mol
Exact Mass590.42
IUPAC Name11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
SMILESCCCCCCCCCC(=O)NC(CCCSC)C(=O)NCCCCCCCCCCC(=O)NCc1ccncc1
InChIInChI=1S/C33H58N4O3S/c1-3-4-5-6-9-13-16-21-32(39)37-30(19-18-27-41-2)33(40)35-24-17-14-11-8-7-10-12-15-20-31(38)36-28-29-22-25-34-26-23-29/h22-23,25-26,30H,3-21,24,27-28H2,1-2H3,(H,35,40)(H,36,38)(H,37,39)
InChIKeyRNIIMZHGLJAPHD-UHFFFAOYSA-N
XLogP7.09
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.92
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
CID 25030615
N-(pyridin-4-ylmethyl)dodecanamide
CID 4285447
11-[[2-(decanoylamino)acetyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
CID 71069950
N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide
CID 67196316
N-[2-oxo-2-[[5-oxo-5-(pyridin-4-ylmethylamino)pentan-2-yl]amino]ethyl]dodecanamide
CID 143739581
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004
N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364007
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769

Frequently Asked Questions

What is the IUPAC name of 11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide?
The IUPAC name of 11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide (CID 71069938) is 11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide.
What is the SMILES notation for 11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide?
The canonical SMILES for 11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide is CCCCCCCCCC(=O)NC(CCCSC)C(=O)NCCCCCCCCCCC(=O)NCc1ccncc1.
What is the InChIKey of 11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide?
The InChIKey is RNIIMZHGLJAPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N4O3S/c1-3-4-5-6-9-13-16-21-32(39)37-30(19-18-27-41-2)33(40)35-24-17-14-11-8-7-10-12-15-20-31(38)36-28-29-22-25-34-26-23-29/h22-23,25-26,30H,3-21,24,27-28H2,1-2H3,(H,35,40)(H,36,38)(H,37,39).
What are the key properties of 11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide?
11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide has a molecular weight of 590.92 g/mol, XLogP of 7.09, 27 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide is sourced from PubChem (CID 71069938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).