3-[({3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanoyl}oxy)methyl]-2,2-dimethyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate

• ChemBase ID: 162061
• Molecular Formular: C22H36N4O5S3
• Molecular Mass: 532.74004
• Monoisotopic Mass: 532.18478327
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCSSCCC(=O)OCC1C([N+](=CC1)[O-])(C)C
• Canonical SMILES: O=C(NCCSSCCC(=O)OCC1CC=[N+](C1(C)C)[O-])CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C22H36N4O5S3/c1-22(2)15(7-10-26(22)30)13-31-19(28)8-11-33-34-12-9-23-18(27)6-4-3-5-17-20-16(14-32-17)24-21(29)25-20/h10,15-17,20H,3-9,11-14H2,1-2H3,(H,23,27)(H2,24,25,29)/t15?,16-,17-,20-/m0/s1
• InChIKey: SQDWGYYOGJCTFX-SXENHGBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanoyl}oxy)methyl]-2,2-dimethyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate
• IUPAC Traditional name: 3-[({3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanoyl}oxy)methyl]-2,2-dimethyl-3,4-dihydropyrrol-1-ium-1-olate
• Synonyms: 3-[[2-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethyl]dithio]propanoic Acid (3,4-Dihydro-2,2-dimethyl-1-oxido-2H-pyrrol-3-yl)methyl Ester; 3-[[2-(Biotinamido)ethyl]dithio]propionic Acid 4'-(Hydroxymethyl)DMPO Ester

Database IDs

• CAS Number: 1255087-87-6
• PubChem SID: 162256196
• PubChem CID: 71313972

CALCULATED PROPERTIES

• Acid pKa: 13.490233
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.44562563
• LogD (pH = 7.4): 0.44562632
• Log P: 0.44562665
• Molar Refractivity: 139.6776 cm^3
• Polarizability: 53.920246 Å^3
• Polar Surface Area: 125.28 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: Off-White to Tan Solid
• Melting Point: 68-74°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere