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

• ChemBase ID: 154096
• Molecular Formular: C31H46N6O7S4
• Molecular Mass: 742.99294
• Monoisotopic Mass: 742.23108184
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(NCCCCC(C(=O)NCCSS(=O)(=O)C)NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=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)/t23?,24-,26-,29-/m0/s1
• InChIKey: VGMGNIVELCIONM-UCIULOAQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16872053
• PubChem SID: 162248235
• PubChem CID: 71311790

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

• Fluorescence: λem 560 nm±15 nm

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (coupling rate)
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C31H46N6O7S4