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)propanoic acid

• ChemBase ID: 161051
• Molecular Formular: C40H58F4N10O8S3
• Molecular Mass: 979.1393328
• Monoisotopic Mass: 978.35373475
• 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)O
• Canonical SMILES: [N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)C(=O)NCCCCCC(=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/C40H58F4N10O8S3/c41-32-31(33(42)35(44)37(34(32)43)53-54-45)39(61)48-19-9-2-4-15-29(57)50-24(38(60)49-20-22-65-64-21-16-30(58)59)11-7-10-18-47-27(55)13-3-1-8-17-46-28(56)14-6-5-12-26-36-25(23-63-26)51-40(62)52-36/h24-26,36H,1-23H2,(H,46,56)(H,47,55)(H,48,61)(H,49,60)(H,50,57)(H,58,59)(H2,51,52,62)/t24-,25-,26-,36-/m0/s1
• InChIKey: FJKANRXSLHOXFW-NZPKCACASA-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-{6-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]hexanamido}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-{6-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]hexanamido}hexanamido]ethyl}disulfanyl)propanoic acid
• Synonyms: 2-{N2-[N6-(4-Azido-2,3,5,6-tetrafluorobenzoyl)-6 -aminocaproyl]-N6-(6-biotinamidocaproyl)-L -lysinylamido}] Ethyl 2-Carboxyethyl Disulfide

Database IDs

• PubChem SID: 162255186
• PubChem CID: 57369149

CALCULATED PROPERTIES

• Acid pKa: 4.023999
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): 1.36377
• LogD (pH = 7.4): -0.29514542
• Log P: 2.9643686
• Molar Refractivity: 241.5837 cm^3
• Polarizability: 90.85756 Å^3
• Polar Surface Area: 253.36 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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