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)propanoic acid

• ChemBase ID: 161054
• Molecular Formular: C34H47F4N9O7S3
• Molecular Mass: 865.9816928
• Monoisotopic Mass: 865.26967077
• 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)O
• Canonical SMILES: [N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)C(=O)N[C@H](C(=O)NCCSSCCC(=O)O)CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C34H47F4N9O7S3/c35-26-25(27(36)29(38)31(28(26)37)46-47-39)33(53)43-19(32(52)42-15-17-57-56-16-12-24(50)51)8-5-7-14-41-22(48)10-2-1-6-13-40-23(49)11-4-3-9-21-30-20(18-55-21)44-34(54)45-30/h19-21,30H,1-18H2,(H,40,49)(H,41,48)(H,42,52)(H,43,53)(H,50,51)(H2,44,45,54)/t19-,20-,21-,30-/m0/s1
• InChIKey: XZNRURXPARSEIP-IDFUSXCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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)propanoic acid
• IUPAC Traditional name: 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)propanoic acid
• Synonyms: 2-[N2-(4-Azido-2,3,5,6-tetrafluorobenzoyl)-N6-(6 -biotinamidocaproyl)-L-lysinyl]ethyl 2-Carboxyethyl Disulfide

Database IDs

• CAS Number: 1356841-73-0
• PubChem SID: 162255189
• PubChem CID: 57369147

CALCULATED PROPERTIES

• Acid pKa: 4.023948
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): 1.0541674
• LogD (pH = 7.4): -0.6106671
• Log P: 2.6548407
• Molar Refractivity: 210.1238 cm^3
• Polarizability: 78.63696 Å^3
• Polar Surface Area: 224.26 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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