5-[(3aR,4S,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[2-(pyridin-2-yldisulfanyl)ethyl]pentanamide

• ChemBase ID: 87543
• Molecular Formular: C17H24N4O2S3
• Molecular Mass: 412.59306
• Monoisotopic Mass: 412.10613903
• SMILES: S1C[C@@H]2[C@H]([C@@H]1CCCCC(=O)NCCSSc1ccccn1)NC(=O)N2
• Canonical SMILES: O=C(NCCSSc1ccccn1)CCCC[C@@H]1SC[C@@H]2[C@H]1NC(=O)N2
• InChI: InChI=1S/C17H24N4O2S3/c22-14(18-9-10-25-26-15-7-3-4-8-19-15)6-2-1-5-13-16-12(11-24-13)20-17(23)21-16/h3-4,7-8,12-13,16H,1-2,5-6,9-11H2,(H,18,22)(H2,20,21,23)/t12-,13+,16-/m1/s1
• InChIKey: MAJOROISBURONW-DVOMOZLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,4S,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[2-(pyridin-2-yldisulfanyl)ethyl]pentanamide
• IUPAC Traditional name: 5-[(3aR,4S,6aS)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[2-(pyridin-2-yldisulfanyl)ethyl]pentanamide
• Synonyms: 5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[2-(pyridin-2-yldisulphanyl)ethyl]pentanamide; Biotin-[2-(pyridin-2-ylthio)ethylamide]

Database IDs

• CAS Number: 112247-65-1
• MDL Number: MFCD01320375
• PubChem SID: 162074583
• PubChem CID: 71299524

CALCULATED PROPERTIES

• Acid pKa: 13.488382
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6484451
• LogD (pH = 7.4): 1.648886
• Log P: 1.6488919
• Molar Refractivity: 107.8437 cm^3
• Polarizability: 42.87104 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-183°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR3150T

A sulfhydryl reactive biotinylaton reagent.