2-{[4,10-bis({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}methyl)-7-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetraazacyclododecan-1-yl]methyl}pyridin-1-ium-1-olate

• ChemBase ID: 162381
• Molecular Formular: C30H48N8O8S4
• Molecular Mass: 777.01092
• Monoisotopic Mass: 776.24779454
• SMILES: N1(CCN(CCN(CCN(CC1)Cc1[n+](cccc1)[O-])CC(=O)NCCSS(=O)(=O)C)Cc1[n+](cccc1)[O-])CC(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(CN1CCN(CCN(CCN(CC1)Cc1cccc[n+]1[O-])CC(=O)NCCSS(=O)(=O)C)Cc1cccc[n+]1[O-])NCCSS(=O)(=O)C
• InChI: InChI=1S/C30H48N8O8S4/c1-49(43,44)47-21-9-31-29(39)25-35-17-13-33(23-27-7-3-5-11-37(27)41)15-19-36(26-30(40)32-10-22-48-50(2,45)46)20-16-34(14-18-35)24-28-8-4-6-12-38(28)42/h3-8,11-12H,9-10,13-26H2,1-2H3,(H,31,39)(H,32,40)
• InChIKey: NKRAXHQHLKDBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4,10-bis({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}methyl)-7-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetraazacyclododecan-1-yl]methyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[4,10-bis({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}methyl)-7-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetraazacyclododecan-1-yl]methyl}pyridin-1-ium-1-olate
• Synonyms: Methanesulfonothioic Acid S1,S1'-[[4,10-Bis[(1-oxido-2-pyridinyl)methyl]-1,4,7,10-tetraazacyclododecane-1,7-diyl]bis[(1-oxo-2,1-ethanediyl)imino-2,1-ethanediyl]] Ester Ditrifluoroacetate; CLaNP-5; 4,10-Bis[(1-oxido-2-pyridinyl)methyl]-1,7-bis[2-(acetylamino)ethylmethanesulfonothioate] Ditrifluoroacetate Salt

Database IDs

• CAS Number: 947326-26-3
• PubChem SID: 162256516
• PubChem CID: 71314100

CALCULATED PROPERTIES

• Acid pKa: 14.284726
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -6.7142377
• LogD (pH = 7.4): -4.079557
• Log P: -3.7429152
• Molar Refractivity: 200.974 cm^3
• Polarizability: 78.41678 Å^3
• Polar Surface Area: 190.36 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: <40°C

Safety Information

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

DETAILS

Toronto Research Chemicals - B512500

Lanthanide chelator, Caged Lanthanide NMR Probe 5 (CLaNP-5) readily attachable to a protein surface via two cysteine residues. It is designate as a protein probe to deliver unambiguous high quality structural restraints in studies on protein-protein and p

REFERENCES

• Barden, J., et al.: Biochemistry, 19, 5912 (1980)
• Battiste, J., et al.: Biochemistry, 39, 5355 (1980)
• Ikegami, T., et al.: J. Biomol. NMR, 29, 339 (1980)
• Vlasie, M., et al.: J. Mol. Biol., 375, 1405 (1980)
• Keizers et al. JACS 129, 9292 (1980)
• Keizer