11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide

C32H56N4O3S — CID 25030615

IUPAC11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
SMILESCCCCCCCCCC(=O)N[C@H](CCSC)C(=O)NCCCCCCCCCCC(=O)NCc1ccncc1
InChIInChI=1S/C32H56N4O3S/c1-3-4-5-6-9-13-16-19-31(38)36-29(22-26-40-2)32(39)34-23-17-14-11-8-7-10-12-15-18-30(37)35-27-28-20-24-33-25-21-28/h20-21,24-25,29H,3-19,22-23,26-27H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/t29-/m1/s1
InChIKeyNFFCJUWFFCPUCY-GDLZYMKVSA-N
MW576.89 g/mol
LogP6.70
Rot. Bonds26

About 11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide

11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide (PubChem CID 25030615) has the molecular formula C32H56N4O3S and a molecular weight of 576.89 g/mol. Its IUPAC name is 11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide.

Molecular Properties

Compound Name11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
PubChem CID25030615
Molecular FormulaC32H56N4O3S
Molecular Weight576.89 g/mol
Exact Mass576.41
IUPAC Name11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
SMILESCCCCCCCCCC(=O)N[C@H](CCSC)C(=O)NCCCCCCCCCCC(=O)NCc1ccncc1
InChIInChI=1S/C32H56N4O3S/c1-3-4-5-6-9-13-16-19-31(38)36-29(22-26-40-2)32(39)34-23-17-14-11-8-7-10-12-15-18-30(37)35-27-28-20-24-33-25-21-28/h20-21,24-25,29H,3-19,22-23,26-27H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/t29-/m1/s1
InChIKeyNFFCJUWFFCPUCY-GDLZYMKVSA-N
XLogP6.70
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.89
LogP ≤ 56.70
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-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
CID 71069938
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
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide
CID 59129591
3-(butylamino)-N-(pyridin-4-ylmethyl)propanamide
CID 109012394
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685

Frequently Asked Questions

What is the IUPAC name of 11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide?
The IUPAC name of 11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide (CID 25030615) is 11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide.
What is the SMILES notation for 11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide?
The canonical SMILES for 11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide is CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)NCCCCCCCCCCC(=O)NCc1ccncc1.
What is the InChIKey of 11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide?
The InChIKey is NFFCJUWFFCPUCY-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H56N4O3S/c1-3-4-5-6-9-13-16-19-31(38)36-29(22-26-40-2)32(39)34-23-17-14-11-8-7-10-12-15-18-30(37)35-27-28-20-24-33-25-21-28/h20-21,24-25,29H,3-19,22-23,26-27H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/t29-/m1/s1.
What are the key properties of 11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide?
11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide has a molecular weight of 576.89 g/mol, XLogP of 6.70, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide is sourced from PubChem (CID 25030615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).