N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide

C21H27N3O2S4 — CID 58435587

IUPACN-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
SMILESO=C(CCCCCNC(=O)CCSSc1ccccn1)CCSSc1ccccn1
InChIInChI=1S/C21H27N3O2S4/c25-18(11-16-27-29-20-9-3-6-14-23-20)8-2-1-5-13-22-19(26)12-17-28-30-21-10-4-7-15-24-21/h3-4,6-7,9-10,14-15H,1-2,5,8,11-13,16-17H2,(H,22,26)
InChIKeyXQVJXCMZIYONGJ-UHFFFAOYSA-N
MW481.73 g/mol
LogP5.68
Rot. Bonds16

About N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide

N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide (PubChem CID 58435587) has the molecular formula C21H27N3O2S4 and a molecular weight of 481.73 g/mol. Its IUPAC name is N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide.

Molecular Properties

Compound NameN-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
PubChem CID58435587
Molecular FormulaC21H27N3O2S4
Molecular Weight481.73 g/mol
Exact Mass481.10
IUPAC NameN-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
SMILESO=C(CCCCCNC(=O)CCSSc1ccccn1)CCSSc1ccccn1
InChIInChI=1S/C21H27N3O2S4/c25-18(11-16-27-29-20-9-3-6-14-23-20)8-2-1-5-13-22-19(26)12-17-28-30-21-10-4-7-15-24-21/h3-4,6-7,9-10,14-15H,1-2,5,8,11-13,16-17H2,(H,22,26)
InChIKeyXQVJXCMZIYONGJ-UHFFFAOYSA-N
XLogP5.68
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.73
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(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
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid
CID 147631285
2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 87318870
5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide
CID 98464424
4-oxo-6-(pyridin-2-yldisulfanyl)hexanehydrazide
CID 158671854
4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide
CID 123631637

Frequently Asked Questions

What is the IUPAC name of N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The IUPAC name of N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide (CID 58435587) is N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide.
What is the SMILES notation for N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The canonical SMILES for N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide is O=C(CCCCCNC(=O)CCSSc1ccccn1)CCSSc1ccccn1.
What is the InChIKey of N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The InChIKey is XQVJXCMZIYONGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S4/c25-18(11-16-27-29-20-9-3-6-14-23-20)8-2-1-5-13-22-19(26)12-17-28-30-21-10-4-7-15-24-21/h3-4,6-7,9-10,14-15H,1-2,5,8,11-13,16-17H2,(H,22,26).
What are the key properties of N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide?
N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide has a molecular weight of 481.73 g/mol, XLogP of 5.68, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide is sourced from PubChem (CID 58435587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).