ethyl 2-[(1-ethoxy-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}-1-oxopropan-2-yl)disulfanyl]-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate

• ChemBase ID: 178542
• Molecular Formular: C40H48N2O6S2
• Molecular Mass: 716.94892
• Monoisotopic Mass: 716.29537927
• SMILES: n1cc(ccc1CCOc1ccc(cc1)CC(SSC(Cc1ccc(OCCc2ncc(cc2)CC)cc1)C(=O)OCC)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)OCCc1ccc(cn1)CC)SSC(C(=O)OCC)Cc1ccc(cc1)OCCc1ccc(cn1)CC
• InChI: InChI=1S/C40H48N2O6S2/c1-5-29-9-15-33(41-27-29)21-23-47-35-17-11-31(12-18-35)25-37(39(43)45-7-3)49-50-38(40(44)46-8-4)26-32-13-19-36(20-14-32)48-24-22-34-16-10-30(6-2)28-42-34/h9-20,27-28,37-38H,5-8,21-26H2,1-4H3
• InChIKey: XXXWCSPZHMJCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1-ethoxy-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}-1-oxopropan-2-yl)disulfanyl]-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate
• IUPAC Traditional name: ethyl 2-[(1-ethoxy-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}-1-oxopropan-2-yl)disulfanyl]-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate
• Synonyms: α-Thio-4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzenepropanoic Acid Ethyl Ester Disulfide

Database IDs

• PubChem SID: 164234452
• PubChem CID: 71752524

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 8.143972
• LogD (pH = 7.4): 8.843571
• Log P: 8.85807
• Molar Refractivity: 201.8874 cm^3
• Polarizability: 79.20792 Å^3
• Polar Surface Area: 96.84 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Oil