2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide

C22H36FN3O2S2 — CID 135127145

IUPAC2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide
SMILESCCCCCCC(C)(F)C(=O)NCCCCCC(=O)NCCSSc1ccccn1
InChIInChI=1S/C22H36FN3O2S2/c1-3-4-5-9-14-22(2,23)21(28)26-16-10-6-7-12-19(27)24-17-18-29-30-20-13-8-11-15-25-20/h8,11,13,15H,3-7,9-10,12,14,16-18H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyUDVLJNCSJWZBIJ-UHFFFAOYSA-N
MW457.68 g/mol
LogP5.31
Rot. Bonds17

About 2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide

2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide (PubChem CID 135127145) has the molecular formula C22H36FN3O2S2 and a molecular weight of 457.68 g/mol. Its IUPAC name is 2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide.

Molecular Properties

Compound Name2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide
PubChem CID135127145
Molecular FormulaC22H36FN3O2S2
Molecular Weight457.68 g/mol
Exact Mass457.22
IUPAC Name2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide
SMILESCCCCCCC(C)(F)C(=O)NCCCCCC(=O)NCCSSc1ccccn1
InChIInChI=1S/C22H36FN3O2S2/c1-3-4-5-9-14-22(2,23)21(28)26-16-10-6-7-12-19(27)24-17-18-29-30-20-13-8-11-15-25-20/h8,11,13,15H,3-7,9-10,12,14,16-18H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyUDVLJNCSJWZBIJ-UHFFFAOYSA-N
XLogP5.31
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide with MolForge

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Related Compounds

3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 58435587
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440
4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide
CID 58479099
2-pyridin-2-ylsulfanyl-N-tetradecylacetamide
CID 2802554
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 123332520
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide
CID 118072306
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 118988570
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide?
The IUPAC name of 2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide (CID 135127145) is 2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide.
What is the SMILES notation for 2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide?
The canonical SMILES for 2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide is CCCCCCC(C)(F)C(=O)NCCCCCC(=O)NCCSSc1ccccn1.
What is the InChIKey of 2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide?
The InChIKey is UDVLJNCSJWZBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN3O2S2/c1-3-4-5-9-14-22(2,23)21(28)26-16-10-6-7-12-19(27)24-17-18-29-30-20-13-8-11-15-25-20/h8,11,13,15H,3-7,9-10,12,14,16-18H2,1-2H3,(H,24,27)(H,26,28).
What are the key properties of 2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide?
2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide has a molecular weight of 457.68 g/mol, XLogP of 5.31, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide is sourced from PubChem (CID 135127145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).