(2S)-2-(6-azaniumylhexanamido)-N-[2-(methanesulfonylsulfanyl)ethyl]-6-[6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamido]hexanamide trifluoroacetate

• ChemBase ID: 159897
• Molecular Formular: C33H58F3N7O9S3
• Molecular Mass: 850.0453296
• Monoisotopic Mass: 849.34102413
• SMILES: C12C(NC(=O)N1)CSC2CCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCC[NH3+])C(=O)NCCSS(=O)(=O)C.C(=O)([O-])C(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[NH3+]CCCCCC(=O)N[C@H](C(=O)NCCSS(=O)(=O)C)CCCCNC(=O)CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C31H57N7O7S3.C2HF3O2/c1-48(44,45)47-21-20-35-30(42)23(36-28(41)16-4-2-9-17-32)12-8-11-19-34-26(39)14-5-3-10-18-33-27(40)15-7-6-13-25-29-24(22-46-25)37-31(43)38-29;3-2(4,5)1(6)7/h23-25,29H,2-22,32H2,1H3,(H,33,40)(H,34,39)(H,35,42)(H,36,41)(H2,37,38,43);(H,6,7)/t23-,24?,25?,29?;/m0./s1
• InChIKey: BJWQQCCZXLGIJC-UIAODWLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(6-azaniumylhexanamido)-N-[2-(methanesulfonylsulfanyl)ethyl]-6-[6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamido]hexanamide trifluoroacetate
• IUPAC Traditional name: (2S)-2-(6-ammoniohexanamido)-N-[2-(methanesulfonylsulfanyl)ethyl]-6-[6-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamido]hexanamide trifluoroacetate
• Synonyms: 2-[N2-(6-Aminocaproyl)-N6-(6-biotinamidocaproyl)-L -lysinylamido] Ethyl Methanethiosulfonate Trifluoroacetic Acid Salt

Database IDs

• PubChem SID: 162254032
• PubChem CID: 46780222

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 12.494754
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -3.8248847
• LogD (pH = 7.4): -3.4048426
• Log P: -0.8009017
• Molar Refractivity: 201.2461 cm^3
• Polarizability: 75.51372 Å^3
• Polar Surface Area: 219.31 Å^2
• Rotatable Bonds: 28

PROPERTIES

Physical Property

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