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

• ChemBase ID: 161292
• Molecular Formular: C39H54N6O8S3
• Molecular Mass: 831.07646
• Monoisotopic Mass: 830.31652572
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)c1ccc(cc1)C(=O)c1ccccc1)C(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCC[C@@H](C(=O)NCCSS(=O)(=O)C)NC(=O)c1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C39H54N6O8S3/c1-56(52,53)55-25-24-42-38(50)30(43-37(49)29-20-18-28(19-21-29)36(48)27-12-4-2-5-13-27)14-9-11-23-41-33(46)16-6-3-10-22-40-34(47)17-8-7-15-32-35-31(26-54-32)44-39(51)45-35/h2,4-5,12-13,18-21,30-32,35H,3,6-11,14-17,22-26H2,1H3,(H,40,47)(H,41,46)(H,42,50)(H,43,49)(H2,44,45,51)/t30-,31-,32-,35-/m0/s1
• InChIKey: ACUCNTBNWRWVMU-ABVVNCBOSA-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-benzoylphenyl)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-benzoylphenyl)formamido]-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide
• Synonyms: 2-[Nα-Benzoylbenzoicamido-N6-(6-biotinamidocaproyl)-L-lysinylamido]ethyl Methanethiosulfonate; Methanesulfonothioic Acid S-[2-[[(2S)-2-[(4-Benzoylbenzoyl)amino]-6-[[6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]ethyl] Ester

Database IDs

• CAS Number: 910036-44-1
• PubChem SID: 162255427
• PubChem CID: 71313709

CALCULATED PROPERTIES

• Acid pKa: 13.4117985
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 2.0219412
• LogD (pH = 7.4): 2.021944
• Log P: 2.0219443
• Molar Refractivity: 219.1832 cm^3
• Polarizability: 85.8172 Å^3
• Polar Surface Area: 208.74 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Tan Powder
• Melting Point: 114-116°C

Safety Information

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

DETAILS

Toronto Research Chemicals - B208035

A photoactivated biotinyl MTS cross-linker.