2-amino-N-[2-(1-methoxy-1-oxo-1λ6-disulfen-1-yl)ethyl]-6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamide

• ChemBase ID: 162054
• Molecular Formular: C19H35N5O5S3
• Molecular Mass: 509.7067
• Monoisotopic Mass: 509.18003225
• SMILES: C1(=O)NC2C(N1)C(SC2)CCCCC(=O)NCCCCC(C(=O)NCCS(=S)(=O)OC)N
• Canonical SMILES: COS(=S)(=O)CCNC(=O)C(CCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)N
• InChI: InChI=1S/C19H35N5O5S3/c1-29-32(28,30)11-10-22-18(26)13(20)6-4-5-9-21-16(25)8-3-2-7-15-17-14(12-31-15)23-19(27)24-17/h13-15,17H,2-12,20H2,1H3,(H,21,25)(H,22,26)(H2,23,24,27)
• InChIKey: MJTZNNRYZKZYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(1-methoxy-1-oxo-1λ^6-disulfen-1-yl)ethyl]-6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamide
• IUPAC Traditional name: 2-amino-N-[2-(1-methoxy-1-oxo-1λ^6-disulfen-1-yl)ethyl]-6-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamide
• Synonyms: Methanesulfonothioic Acid S-[2-[[(2S)-2-Amino-6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]ethyl] Ester, 2,2,2-Trifluoroacetate; Biocytinamidoethyl MTS, TFA Salt; Biocytinamidoethyl Methanethiosulfonate, Trifluroacetic Acid Salt

Database IDs

• CAS Number: 353754-92-4
• PubChem SID: 162256189
• PubChem CID: 5086284

CALCULATED PROPERTIES

• Acid pKa: 13.483018
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.3276458
• LogD (pH = 7.4): -1.7176025
• Log P: -0.64414155
• Molar Refractivity: 128.5389 cm^3
• Polarizability: 51.98493 Å^3
• Polar Surface Area: 151.65 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White to Pale Brown Solid
• Melting Point: 75-78°C