N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C32H50N2O2S2 — CID 123764895

IUPACN-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C32H50N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31(35)33-27-28-34-32(36)25-22-21-23-30-26-29-37-38-30/h3-4,6-7,9-10,12-13,15-16,18-19,30H,2,5,8,11,14,17,20-29H2,1H3,(H,33,35)(H,34,36)
InChIKeyXGDSGLREIOYHFL-UHFFFAOYSA-N
MW558.90 g/mol
LogP8.41
Rot. Bonds22

About N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 123764895) has the molecular formula C32H50N2O2S2 and a molecular weight of 558.90 g/mol. Its IUPAC name is N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound NameN-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID123764895
Molecular FormulaC32H50N2O2S2
Molecular Weight558.90 g/mol
Exact Mass558.33
IUPAC NameN-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C32H50N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31(35)33-27-28-34-32(36)25-22-21-23-30-26-29-37-38-30/h3-4,6-7,9-10,12-13,15-16,18-19,30H,2,5,8,11,14,17,20-29H2,1H3,(H,33,35)(H,34,36)
InChIKeyXGDSGLREIOYHFL-UHFFFAOYSA-N
XLogP8.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 140612582
N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide
CID 91566970
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
(E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid
CID 44609293
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
CID 118143890
N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide
CID 123566723
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 90071135
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 123764895) is N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)CCCCC1CCSS1.
What is the InChIKey of N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is XGDSGLREIOYHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31(35)33-27-28-34-32(36)25-22-21-23-30-26-29-37-38-30/h3-4,6-7,9-10,12-13,15-16,18-19,30H,2,5,8,11,14,17,20-29H2,1H3,(H,33,35)(H,34,36).
What are the key properties of N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 558.90 g/mol, XLogP of 8.41, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 123764895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).