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-{6-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]hexanamido}hexanamido]ethyl}disulfanyl)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 161053
• Molecular Formular: C44H60F4N11NaO13S4
• Molecular Mass: 1178.2564828
• Monoisotopic Mass: 1177.3088722
• 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)NCCSSCCC(=O)ON1C(=O)C(CC1=O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: [N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)C(=O)NCCCCCC(=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/C44H61F4N11O13S4.Na/c45-35-34(36(46)38(48)40(37(35)47)57-58-49)42(66)52-19-9-2-4-15-31(62)54-25(41(65)53-20-22-75-74-21-16-33(64)72-59-32(63)23-28(43(59)67)76(69,70)71)11-7-10-18-51-29(60)13-3-1-8-17-50-30(61)14-6-5-12-27-39-26(24-73-27)55-44(68)56-39;/h25-28,39H,1-24H2,(H,50,61)(H,51,60)(H,52,66)(H,53,65)(H,54,62)(H2,55,56,68)(H,69,70,71);/q;+1/p-1/t25-,26-,27-,28?,39-;/m0./s1
• InChIKey: GKBYIRLKCJZSQR-NOJMEEQUSA-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-{6-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]hexanamido}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-{6-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]hexanamido}hexanamido]ethyl}disulfanyl)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: 2-{N2-[N6-(4-Azido-2,3,5,6-tetrafluorobenzoyl)-6 -aminocaproyl]-N6-(6-biotinamidocaproyl)-L-lysinylamido}] Ethyl 2-(N-Sulfosuccinimydylcarboxy)ethyl Disulfide, Sodium Salt

Database IDs

• PubChem SID: 162255188
• PubChem CID: 71313595

CALCULATED PROPERTIES

• Acid pKa: -1.4597188
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): -0.8568724
• LogD (pH = 7.4): -0.8573503
• Log P: 1.6335667
• Molar Refractivity: 270.9956 cm^3
• Polarizability: 103.88152 Å^3
• Polar Surface Area: 336.94 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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