1-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}-5-[6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamido]pentan-1-aminium trifluoroacetate

• ChemBase ID: 172810
• Molecular Formular: C27H47F3N6O8S3
• Molecular Mass: 736.8876896
• Monoisotopic Mass: 736.25696015
• SMILES: C12C(NC(=O)N1)CSC2CCCCC(=O)NCCCCCC(=O)NCCCCC(C(=O)NCCSS(=O)(=O)C)[NH3+].C(F)(F)(F)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(F)(F)F.O=C(NCCCCC(C(=O)NCCSS(=O)(=O)C)[NH3+])CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C25H46N6O6S3.C2HF3O2/c1-40(36,37)39-16-15-29-24(34)18(26)9-6-8-14-28-21(32)11-3-2-7-13-27-22(33)12-5-4-10-20-23-19(17-38-20)30-25(35)31-23;3-2(4,5)1(6)7/h18-20,23H,2-17,26H2,1H3,(H,27,33)(H,28,32)(H,29,34)(H2,30,31,35);(H,6,7)
• InChIKey: XRNZWEXTXMVDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}-5-[6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamido]pentan-1-aminium trifluoroacetate
• IUPAC Traditional name: 1-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}-5-[6-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamido]pentan-1-aminium trifluoroacetate
• Synonyms: N-Methanethiosulfonylethylene-N6-(6-biotinamidocaproyl)lysineamido-N-α-ammonium Trifluoroacetic Acid Salt

Database IDs

• PubChem SID: 164228720
• PubChem CID: 71750028

CALCULATED PROPERTIES

• Acid pKa: 13.474011
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -3.7939386
• LogD (pH = 7.4): -2.1838958
• Log P: -1.1104298
• Molar Refractivity: 169.7862 cm^3
• Polarizability: 63.254116 Å^3
• Polar Surface Area: 190.21 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; Methanol; Water
• Apperance: Tan Powder