sodium 1-{[3-({2-[(2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-[(4-benzoylphenyl)formamido]hexanamido]ethyl}disulfanyl)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 161290
• Molecular Formular: C45H58N7NaO13S4
• Molecular Mass: 1056.23089
• Monoisotopic Mass: 1055.28731323
• 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)NCCSSCCC(=O)ON1C(=O)C(CC1=O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCC[C@@H](C(=O)NCCSSCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])NC(=O)c1ccc(cc1)C(=O)c1ccccc1.[Na+]
• InChI: InChI=1S/C45H59N7O13S4.Na/c53-36(15-5-2-9-22-46-37(54)16-7-6-14-34-40-33(28-66-34)50-45(61)51-40)47-23-10-8-13-32(49-42(58)31-19-17-30(18-20-31)41(57)29-11-3-1-4-12-29)43(59)48-24-26-68-67-25-21-39(56)65-52-38(55)27-35(44(52)60)69(62,63)64;/h1,3-4,11-12,17-20,32-35,40H,2,5-10,13-16,21-28H2,(H,46,54)(H,47,53)(H,48,59)(H,49,58)(H2,50,51,61)(H,62,63,64);/q;+1/p-1/t32-,33-,34-,35?,40-;/m0./s1
• InChIKey: WBYSPXNIORHJDG-RGMAEGJJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-{[3-({2-[(2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-[(4-benzoylphenyl)formamido]hexanamido]ethyl}disulfanyl)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC Traditional name: sodium 1-{[3-({2-[(2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-[(4-benzoylphenyl)formamido]hexanamido]ethyl}disulfanyl)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: 2-{N2-[Nα-Benzoylbenzoicamido-N6-6-biotinamidocaproyl]lysinylamido}ethyl-2'-(N-sulfosuccinimidylcarboxy)ethyl Disulfide Sodium Salt

Database IDs

• PubChem SID: 162255425
• PubChem CID: 71313706

CALCULATED PROPERTIES

• Acid pKa: -1.4847214
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -0.58417886
• LogD (pH = 7.4): -0.58438826
• Log P: -0.30512217
• Molar Refractivity: 258.958 cm^3
• Polarizability: 101.73961 Å^3
• Polar Surface Area: 295.48 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Off-White Powder

Safety Information

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

DETAILS

Toronto Research Chemicals - B208020

An amine reactive trifunctional cross linker.