2-(2-{2-[2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)ethoxy]ethoxy}ethoxy)-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic acid

• ChemBase ID: 162091
• Molecular Formular: C31H43F3N6O8S
• Molecular Mass: 716.7687296
• Monoisotopic Mass: 716.28151803
• 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)O
• Canonical SMILES: O=C(NCCOCCOCCOc1cc(ccc1C(=O)O)C1(N=N1)C(F)(F)F)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C31H43F3N6O8S/c32-31(33,34)30(39-40-30)20-9-10-21(28(43)44)23(18-20)48-17-16-47-15-14-46-13-12-36-26(42)7-2-1-5-11-35-25(41)8-4-3-6-24-27-22(19-49-24)37-29(45)38-27/h9-10,18,22,24,27H,1-8,11-17,19H2,(H,35,41)(H,36,42)(H,43,44)(H2,37,38,45)/t22-,24-,27-/m0/s1
• InChIKey: NQAZCDBRNFZKCC-DPPGTGKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)ethoxy]ethoxy}ethoxy)-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic acid
• IUPAC Traditional name: 2-(2-{2-[2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)ethoxy]ethoxy}ethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid
• Synonyms: 2-[[21-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-10,17-dioxo-3,6-dioxa-9,16-diazaheneicos-1-yl]oxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-Benzoic acid; 2-[2-[2-[2-[6-(Biotinylaminohexanoyl]aminoethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid

Database IDs

• CAS Number: 207971-23-1
• PubChem SID: 162256226
• PubChem CID: 46783690

CALCULATED PROPERTIES

• Acid pKa: 3.694559
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.73958796
• LogD (pH = 7.4): -0.763922
• Log P: 2.5437937
• Molar Refractivity: 171.7994 cm^3
• Polarizability: 65.82155 Å^3
• Polar Surface Area: 189.04 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White to Off-White Solid
• Melting Point: 110-115°C

Safety Information

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

DETAILS

Toronto Research Chemicals - B394857

A cross-linking, biotin-labelled compound.

REFERENCES

• Hatanaka, Y. et al: Bioorg. Med. Chem., 2, 1367 (1994)
• Hatanaka, Y. et al: J. Org. Chem., 59, 383 (1994)
• Hatanaka, Y. et al: Bioorg. Med. Chem. 2, 1367 (1994)