2-[5-(dimethylamino)naphthalene-1-sulfonamido]-N-[2-(methanesulfonylsulfanyl)ethyl]-6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamide

• ChemBase ID: 165369
• Molecular Formular: C31H46N6O7S4
• Molecular Mass: 742.99294
• Monoisotopic Mass: 742.23108184
• SMILES: C1(=O)NC2C(N1)C(SC2)CCCCC(=O)NCCCCC(C(=O)NCCSS(=O)(=O)C)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• Canonical SMILES: O=C(NCCCCC(C(=O)NCCSS(=O)(=O)C)NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C31H46N6O7S4/c1-37(2)25-13-8-11-22-21(25)10-9-15-27(22)48(43,44)36-23(30(39)33-18-19-46-47(3,41)42)12-6-7-17-32-28(38)16-5-4-14-26-29-24(20-45-26)34-31(40)35-29/h8-11,13,15,23-24,26,29,36H,4-7,12,14,16-20H2,1-3H3,(H,32,38)(H,33,39)(H2,34,35,40)
• InChIKey: VGMGNIVELCIONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-N-[2-(methanesulfonylsulfanyl)ethyl]-6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamide
• IUPAC Traditional name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-N-[2-(methanesulfonylsulfanyl)ethyl]-6-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanamide
• Synonyms: MTS-DB; (N-Dansyl)biocytinamidoethyl Methanethiosulfonate

Database IDs

• CAS Number: 1041392-69-1
• PubChem SID: 162259502
• PubChem CID: 71315169

CALCULATED PROPERTIES

• Acid pKa: 9.874956
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.0513301
• LogD (pH = 7.4): 1.1039553
• Log P: 1.1059743
• Molar Refractivity: 191.1061 cm^3
• Polarizability: 76.663864 Å^3
• Polar Surface Area: 182.88 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Light Brown Solid
• Melting Point: 110-115°C

DETAILS

Toronto Research Chemicals - D177000

A trifunctional fluorescent sulfhydryl active reagent.