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

• ChemBase ID: 162127
• Molecular Formular: C28H51N3O4S
• Molecular Mass: 525.78724
• Monoisotopic Mass: 525.36002813
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NC([C@@H](/C=C/CCCCCCCCCCCCC)O)CO
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H](C(NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)CO)O
• InChI: InChI=1S/C28H51N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(33)22(20-32)29-26(34)19-16-15-18-25-27-23(21-36-25)30-28(35)31-27/h14,17,22-25,27,32-33H,2-13,15-16,18-21H2,1H3,(H,29,34)(H2,30,31,35)/b17-14+/t22?,23-,24+,25-,27-/m0/s1
• InChIKey: PNVFLAIIVHMUHJ-KNRYMFASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[(3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[(3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]pentanamide
• Synonyms: (3aS,4S,6aR)-Hexahydro-N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide; N-Biotinyl D-erythro-Sphingosine

Database IDs

• PubChem SID: 162256262
• PubChem CID: 71314014

CALCULATED PROPERTIES

• Acid pKa: 13.121896
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 4.9281945
• LogD (pH = 7.4): 4.9281955
• Log P: 4.928196
• Molar Refractivity: 148.743 cm^3
• Polarizability: 58.459217 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B397800

A biotinylated substrate conjugate used for performing ELISA on water-soluble ligands.