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

• ChemBase ID: 162121
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCN1C(=O)C=CC1=O
• Canonical SMILES: O=C(NCCN1C(=O)C=CC1=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H22N4O4S/c21-12(17-7-8-20-13(22)5-6-14(20)23)4-2-1-3-11-15-10(9-25-11)18-16(24)19-15/h5-6,10-11,15H,1-4,7-9H2,(H,17,21)(H2,18,19,24)/t10-,11-,15-/m0/s1
• InChIKey: ODCTWTNIHLTHBX-PGUXBMHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]pentanamide
• Synonyms: (3aS,4S,6aR)-N-[2-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide; N-Biotinyl-N'-maleimido-ethylenediamine

Database IDs

• CAS Number: 139554-72-6
• PubChem SID: 162256256
• PubChem CID: 40602828

CALCULATED PROPERTIES

• Acid pKa: 13.490246
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.84759545
• LogD (pH = 7.4): -0.84759504
• Log P: -0.8475947
• Molar Refractivity: 93.0489 cm^3
• Polarizability: 35.790314 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 123-129°C

Safety Information

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