3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide

C20H26N4O3S4 — CID 156598931

IUPAC3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
SMILESO=C(CCSSc1ccccn1)NCCOCCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C20H26N4O3S4/c25-17(7-15-28-30-19-5-1-3-9-23-19)21-11-13-27-14-12-22-18(26)8-16-29-31-20-6-2-4-10-24-20/h1-6,9-10H,7-8,11-16H2,(H,21,25)(H,22,26)
InChIKeyUROONHLUBJDMOZ-UHFFFAOYSA-N
MW498.72 g/mol
LogP3.69
Rot. Bonds16

About 3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide

3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide (PubChem CID 156598931) has the molecular formula C20H26N4O3S4 and a molecular weight of 498.72 g/mol. Its IUPAC name is 3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
PubChem CID156598931
Molecular FormulaC20H26N4O3S4
Molecular Weight498.72 g/mol
Exact Mass498.09
IUPAC Name3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
SMILESO=C(CCSSc1ccccn1)NCCOCCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C20H26N4O3S4/c25-17(7-15-28-30-19-5-1-3-9-23-19)21-11-13-27-14-12-22-18(26)8-16-29-31-20-6-2-4-10-24-20/h1-6,9-10H,7-8,11-16H2,(H,21,25)(H,22,26)
InChIKeyUROONHLUBJDMOZ-UHFFFAOYSA-N
XLogP3.69
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[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-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
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
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440
6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
N-(ethoxymethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59937202
N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 58435587
N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 123332520
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 121265091
5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid
CID 162036080

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide?
The IUPAC name of 3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide (CID 156598931) is 3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide?
The canonical SMILES for 3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide is O=C(CCSSc1ccccn1)NCCOCCNC(=O)CCSSc1ccccn1.
What is the InChIKey of 3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide?
The InChIKey is UROONHLUBJDMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S4/c25-17(7-15-28-30-19-5-1-3-9-23-19)21-11-13-27-14-12-22-18(26)8-16-29-31-20-6-2-4-10-24-20/h1-6,9-10H,7-8,11-16H2,(H,21,25)(H,22,26).
What are the key properties of 3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide?
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide has a molecular weight of 498.72 g/mol, XLogP of 3.69, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide is sourced from PubChem (CID 156598931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).