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

• ChemBase ID: 161052
• Molecular Formular: C38H56F4N10O8S3
• Molecular Mass: 953.1020528
• Monoisotopic Mass: 952.33808468
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCNC(=O)c1c(c(c(c(c1F)F)N=[N+]=[N-])F)F)C(=O)NCCSS(=O)(=O)C
• Canonical SMILES: [N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)C(=O)NCCCCCC(=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/C38H56F4N10O8S3/c1-63(59,60)62-21-20-47-36(56)23(48-28(55)16-5-3-10-19-46-37(57)29-30(39)32(41)35(51-52-43)33(42)31(29)40)12-8-11-18-45-26(53)14-4-2-9-17-44-27(54)15-7-6-13-25-34-24(22-61-25)49-38(58)50-34/h23-25,34H,2-22H2,1H3,(H,44,54)(H,45,53)(H,46,57)(H,47,56)(H,48,55)(H2,49,50,58)/t23-,24-,25-,34-/m0/s1
• InChIKey: RCZMWBSDKDJPHL-YIQPJHJLSA-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-{6-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]hexanamido}-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-{6-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]hexanamido}-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide
• Synonyms: 2-{N2-[N6-(4-Azido-2,3,5,6-tetrafluorobenzoyl)-6- aminocaproyl]-N6-(6-biotinamidocaproyl)-L -lysinylamido}ethyl Methanethiosulfonate

Database IDs

• CAS Number: 1356841-34-3
• PubChem SID: 162255187
• PubChem CID: 57370045

CALCULATED PROPERTIES

• Acid pKa: 10.535678
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): 1.7492442
• LogD (pH = 7.4): 1.7489696
• Log P: 1.8632966
• Molar Refractivity: 231.2208 cm^3
• Polarizability: 87.83259 Å^3
• Polar Surface Area: 250.2 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol
• Apperance: Off-White to Beige Solid
• Melting Point: 158-160°C

Safety Information

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

DETAILS

Toronto Research Chemicals - A862185

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