5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}-N-[17-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)-3,6,9,12,15-pentaoxaheptadecan-1-yl]pentanamide

• ChemBase ID: 162073
• Molecular Formular: C32H56N6O9S2
• Molecular Mass: 732.95184
• Monoisotopic Mass: 732.3550194
• SMILES: C1(=O)NC2C(N1)C(SC2)CCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCCCC1C2NC(=O)NC2CS1
• Canonical SMILES: O=C(CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C32H56N6O9S2/c39-27(7-3-1-5-25-29-23(21-48-25)35-31(41)37-29)33-9-11-43-13-15-45-17-19-47-20-18-46-16-14-44-12-10-34-28(40)8-4-2-6-26-30-24(22-49-26)36-32(42)38-30/h23-26,29-30H,1-22H2,(H,33,39)(H,34,40)(H2,35,37,41)(H2,36,38,42)
• InChIKey: OZHZGMBTSAUCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}-N-[17-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)-3,6,9,12,15-pentaoxaheptadecan-1-yl]pentanamide
• IUPAC Traditional name: 5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}-N-[17-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)-3,6,9,12,15-pentaoxaheptadecan-1-yl]pentanamide
• Synonyms: PEO-Biotin Dimer; Biotin-PE06-BiotinSee: B412500

Database IDs

• PubChem SID: 162256208
• PubChem CID: 45038339

CALCULATED PROPERTIES

• Acid pKa: 13.189706
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -0.9340896
• LogD (pH = 7.4): -0.93408895
• Log P: -0.9340883
• Molar Refractivity: 186.7881 cm^3
• Polarizability: 73.64151 Å^3
• Polar Surface Area: 186.61 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B391400

A water solulble biotin dimer with a long spacer are for cross-linking with avidin molecules. The Polyethylene Oxide (PEO) spacer is hydrophilic and keeps complexes water soluble.