N-methyl-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide

• ChemBase ID: 162065
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: N1C2C(NC1=O)C(SC2)CCCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C11H19N3O2S/c1-12-9(15)5-3-2-4-8-10-7(6-17-8)13-11(16)14-10/h7-8,10H,2-6H2,1H3,(H,12,15)(H2,13,14,16)
• InChIKey: ULJKAXRVBWBCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide
• IUPAC Traditional name: N-methyl-5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamide
• Synonyms: Biotinamido PEG1000; Biotinamido Poly(ethylene glycol)1000

Database IDs

• PubChem SID: 162256200
• PubChem CID: 21880735

CALCULATED PROPERTIES

• Acid pKa: 13.550859
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.26384348
• LogD (pH = 7.4): -0.26384318
• Log P: -0.2638429
• Molar Refractivity: 66.7698 cm^3
• Polarizability: 26.197153 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B390375

Biotin derivative. PEG is non toxic and highly water soluble. Attachment of PEG can result in aqueous solubility for molecules that are normally water insoluble. Additionally, PEG can also provide reduction in immunogenicity.