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

• ChemBase ID: 162066
• Molecular Formular: C15H26BrN3O2S
• Molecular Mass: 392.35484
• Monoisotopic Mass: 391.09291009
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCBr
• Canonical SMILES: BrCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C15H26BrN3O2S/c16-8-4-1-5-9-17-13(20)7-3-2-6-12-14-11(10-22-12)18-15(21)19-14/h11-12,14H,1-10H2,(H,17,20)(H2,18,19,21)/t11-,12-,14-/m0/s1
• InChIKey: BBMKEQZLWUFNDA-OBJOEFQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(5-bromopentyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(5-bromopentyl)pentanamide
• Synonyms: N-Biotinyl-5-bromopentylamine; Biotin 5-Bromopentylamide

Database IDs

• CAS Number: 1217605-72-5
• PubChem SID: 162256201
• PubChem CID: 40575536

CALCULATED PROPERTIES

• Acid pKa: 13.488339
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6080316
• LogD (pH = 7.4): 1.608033
• Log P: 1.6080333
• Molar Refractivity: 93.2076 cm^3
• Polarizability: 36.280758 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 156-159°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer