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-azido-2,3,5,6-tetrafluorophenyl)formamido]hexanamido]ethyl}disulfanyl)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 161056
• Molecular Formular: C38H49F4N10NaO12S4
• Molecular Mass: 1065.0988428
• Monoisotopic Mass: 1064.22480822
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)c1c(c(c(c(c1F)F)N=[N+]=[N-])F)F)C(=O)NCCSSCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: [N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)C(=O)N[C@H](C(=O)NCCSSCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2.[Na+]
• InChI: InChI=1S/C38H50F4N10O12S4.Na/c39-29-28(30(40)32(42)34(31(29)41)50-51-43)36(58)47-20(35(57)46-15-17-67-66-16-12-27(56)64-52-26(55)18-23(37(52)59)68(61,62)63)8-5-7-14-45-24(53)10-2-1-6-13-44-25(54)11-4-3-9-22-33-21(19-65-22)48-38(60)49-33;/h20-23,33H,1-19H2,(H,44,54)(H,45,53)(H,46,57)(H,47,58)(H2,48,49,60)(H,61,62,63);/q;+1/p-1/t20-,21-,22-,23?,33-;/m0./s1
• InChIKey: BEMXAKRGQGVDLB-XHNWNTKYSA-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-azido-2,3,5,6-tetrafluorophenyl)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-azido-2,3,5,6-tetrafluorophenyl)formamido]hexanamido]ethyl}disulfanyl)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: 2-[N2-(4-Azido-2,3,5,6-tetrafluorobenzoyl)-N6-(6 -biotinamidocaproyl)-L-lysinyl]ethyl 2'- (N-sulfosuccinimidylcarboxy)ethyl Disulfide, Sodium Salt

Database IDs

• PubChem SID: 162255191
• PubChem CID: 71313596

CALCULATED PROPERTIES

• Acid pKa: -1.4597188
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -1.1664766
• LogD (pH = 7.4): -1.172872
• Log P: 1.3240387
• Molar Refractivity: 239.5357 cm^3
• Polarizability: 91.680176 Å^3
• Polar Surface Area: 307.84 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Light Brown Powder