3-(pyridin-2-yldisulfanyl)-N-{6-[3-(pyridin-2-yldisulfanyl)propanamido]hexyl}propanamide

• ChemBase ID: 169902
• Molecular Formular: C22H30N4O2S4
• Molecular Mass: 510.7592
• Monoisotopic Mass: 510.12516022
• SMILES: c1cnc(cc1)SSCCC(=O)NCCCCCCNC(=O)CCSSc1ccccn1
• Canonical SMILES: O=C(CCSSc1ccccn1)NCCCCCCNC(=O)CCSSc1ccccn1
• InChI: InChI=1S/C22H30N4O2S4/c27-19(11-17-29-31-21-9-3-7-15-25-21)23-13-5-1-2-6-14-24-20(28)12-18-30-32-22-10-4-8-16-26-22/h3-4,7-10,15-16H,1-2,5-6,11-14,17-18H2,(H,23,27)(H,24,28)
• InChIKey: FSJMRAGUAKPKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yldisulfanyl)-N-{6-[3-(pyridin-2-yldisulfanyl)propanamido]hexyl}propanamide
• IUPAC Traditional name: 3-(pyridin-2-yldisulfanyl)-N-{6-[3-(pyridin-2-yldisulfanyl)propanamido]hexyl}propanamide
• Synonyms: N,N'-1,6-Hexanediylbis[3-(2-pyridinyldithio)propanamide; 1,6-Hexane-bis-[3-(2-pyridyldithio)propionamide]

Database IDs

• CAS Number: 359435-46-4
• PubChem SID: 162264034
• PubChem CID: 3607831

CALCULATED PROPERTIES

• Acid pKa: 15.087412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1834197
• LogD (pH = 7.4): 4.1843047
• Log P: 4.184316
• Molar Refractivity: 137.6138 cm^3
• Polarizability: 54.958443 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 73-76°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H291250

A sulfhydryl reactive protein crosslinking reagent. Dimeric adducts can be cleaved with TCEP.