6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-[2-(2-{2-[2-(hydrazinecarbonyl)-5-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenoxy]ethoxy}ethoxy)ethyl]hexanamide

• ChemBase ID: 162096
• Molecular Formular: C31H45F3N8O7S
• Molecular Mass: 730.7986096
• Monoisotopic Mass: 730.30840148
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCOCCOCCOc1c(ccc(c1)C1(N=N1)C(F)(F)F)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1OCCOCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C31H45F3N8O7S/c32-31(33,34)30(41-42-30)20-9-10-21(28(45)40-35)23(18-20)49-17-16-48-15-14-47-13-12-37-26(44)7-2-1-5-11-36-25(43)8-4-3-6-24-27-22(19-50-24)38-29(46)39-27/h9-10,18,22,24,27H,1-8,11-17,19,35H2,(H,36,43)(H,37,44)(H,40,45)(H2,38,39,46)/t22-,24-,27-/m0/s1
• InChIKey: PHHFDLQRWIWLNV-DPPGTGKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-[2-(2-{2-[2-(hydrazinecarbonyl)-5-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenoxy]ethoxy}ethoxy)ethyl]hexanamide
• IUPAC Traditional name: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-[2-(2-{2-[2-(hydrazinecarbonyl)-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy}ethoxy)ethyl]hexanamide
• Synonyms: 2-[2-[2-[2-[6-(Biotinylaminohexanoyl]aminoethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid Hydrazide

Database IDs

• PubChem SID: 162256231
• PubChem CID: 71313994

CALCULATED PROPERTIES

• Acid pKa: 13.150124
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 1.4396114
• LogD (pH = 7.4): 1.4403651
• Log P: 1.4403753
• Molar Refractivity: 178.1057 cm^3
• Polarizability: 67.72233 Å^3
• Polar Surface Area: 206.86 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B394875

The hrdrazide analogue of a cross-linking, biotin-labelled compound.