(2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide

• ChemBase ID: 161055
• Molecular Formular: C32H45F4N9O7S3
• Molecular Mass: 839.9444128
• Monoisotopic Mass: 839.25402071
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)NCCSS(=O)(=O)C)NC(=O)c1c(c(c(c(c1F)F)N=[N+]=[N-])F)F
• Canonical SMILES: [N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)C(=O)N[C@H](C(=O)NCCSS(=O)(=O)C)CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C32H45F4N9O7S3/c1-55(51,52)54-16-15-40-30(48)18(41-31(49)23-24(33)26(35)29(44-45-37)27(36)25(23)34)9-6-8-14-39-21(46)11-3-2-7-13-38-22(47)12-5-4-10-20-28-19(17-53-20)42-32(50)43-28/h18-20,28H,2-17H2,1H3,(H,38,47)(H,39,46)(H,40,48)(H,41,49)(H2,42,43,50)/t18-,19-,20-,28-/m0/s1
• InChIKey: MOJQBNGTBRYNMF-OOJAGLQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide
• IUPAC Traditional name: (2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide
• Synonyms: 2-[N2-(4-Azido-2,3,5,6-tetrafluorobenzoyl)-N6-(6-biotinamidocaproyl)-L-lysinyl]ethyl Methanethiosulfonate

Database IDs

• CAS Number: 1356383-18-0
• PubChem SID: 162255190
• PubChem CID: 57370043

CALCULATED PROPERTIES

• Acid pKa: 9.184403
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): 1.4396402
• LogD (pH = 7.4): 1.4334589
• Log P: 1.5537686
• Molar Refractivity: 199.7609 cm^3
• Polarizability: 75.61701 Å^3
• Polar Surface Area: 221.1 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Light Yellow Powder
• Melting Point: >140°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - A862275

A trifunctional cross-linking reagent that contains a biotin, sulfhydryl-reactive methanethiosulfonate moiet and an efficient photoactivatable tetrafluorophenyl azide moiety.