3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide

C21H28N4O2S4 — CID 131993683

IUPAC3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
SMILESO=C(CCSSc1ccccn1)NCCCCCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C21H28N4O2S4/c26-18(10-16-28-30-20-8-2-6-14-24-20)22-12-4-1-5-13-23-19(27)11-17-29-31-21-9-3-7-15-25-21/h2-3,6-9,14-15H,1,4-5,10-13,16-17H2,(H,22,26)(H,23,27)
InChIKeyLSHDJBVPOZVXIE-UHFFFAOYSA-N
MW496.75 g/mol
LogP4.84
Rot. Bonds16

About 3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide

3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide (PubChem CID 131993683) has the molecular formula C21H28N4O2S4 and a molecular weight of 496.75 g/mol. Its IUPAC name is 3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide.

Molecular Properties

Compound Name3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
PubChem CID131993683
Molecular FormulaC21H28N4O2S4
Molecular Weight496.75 g/mol
Exact Mass496.11
IUPAC Name3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
SMILESO=C(CCSSc1ccccn1)NCCCCCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C21H28N4O2S4/c26-18(10-16-28-30-20-8-2-6-14-24-20)22-12-4-1-5-13-23-19(27)11-17-29-31-21-9-3-7-15-25-21/h2-3,6-9,14-15H,1,4-5,10-13,16-17H2,(H,22,26)(H,23,27)
InChIKeyLSHDJBVPOZVXIE-UHFFFAOYSA-N
XLogP4.84
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.75
LogP ≤ 54.84
H-Bond Donors ≤ 52
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

N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440
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-(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
4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide
CID 123631637
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
2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 87318870
N-(ethoxymethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59937202
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide?
The IUPAC name of 3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide (CID 131993683) is 3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide.
What is the SMILES notation for 3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide?
The canonical SMILES for 3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide is O=C(CCSSc1ccccn1)NCCCCCNC(=O)CCSSc1ccccn1.
What is the InChIKey of 3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide?
The InChIKey is LSHDJBVPOZVXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S4/c26-18(10-16-28-30-20-8-2-6-14-24-20)22-12-4-1-5-13-23-19(27)11-17-29-31-21-9-3-7-15-25-21/h2-3,6-9,14-15H,1,4-5,10-13,16-17H2,(H,22,26)(H,23,27).
What are the key properties of 3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide?
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide has a molecular weight of 496.75 g/mol, XLogP of 4.84, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide is sourced from PubChem (CID 131993683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).