5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-N-[2-(methanesulfonylsulfanyl)ethyl]pentanamide

• ChemBase ID: 91797
• Molecular Formular: C25H34N4O6S4
• Molecular Mass: 614.82066
• Monoisotopic Mass: 614.13611883
• SMILES: [C@H]12CS[C@@H](CCCCC(=O)N(CCSS(=O)(=O)C)S(=O)(=O)c3cccc4c3cccc4N(C)C)[C@H]1NC(=O)N2
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCC(=O)N(S(=O)(=O)c1cccc2c1cccc2N(C)C)CCSS(=O)(=O)C
• InChI: InChI=1S/C25H34N4O6S4/c1-28(2)20-10-6-9-18-17(20)8-7-12-22(18)39(34,35)29(14-15-37-38(3,32)33)23(30)13-5-4-11-21-24-19(16-36-21)26-25(31)27-24/h6-10,12,19,21,24H,4-5,11,13-16H2,1-3H3,(H2,26,27,31)/t19-,21-,24-/m0/s1
• InChIKey: CDDWTPGNJQMQBP-PTLVVNQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-N-[2-(methanesulfonylsulfanyl)ethyl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[5-(dimethylamino)naphthalen-1-ylsulfonyl]-N-[2-(methanesulfonylsulfanyl)ethyl]pentanamide
• Synonyms: MTS-DB; (N-Dansyl)biocytinamidoethyl methanethiosulphonate [MTS-DB]

Database IDs

• MDL Number: MFCD01320391
• PubChem SID: 162078495
• PubChem CID: 71299574

CALCULATED PROPERTIES

• Acid pKa: 12.985683
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8907734
• LogD (pH = 7.4): 1.9434402
• Log P: 1.9441558
• Molar Refractivity: 156.6186 cm^3
• Polarizability: 63.24907 Å^3
• Polar Surface Area: 132.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 110-115°C

DETAILS

Apollo Scientific Ltd - OR7702T

A trifunctional fluorescent sulfhydryl active reagent.