disodium 1-{[3-(2-{3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}(2H4)ethyl)disulfanyl]propanamido}-2-({3-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-3-oxopropyl}carbamoyl)acetamido)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 162078
• Molecular Formular: C32H42N8Na2O19S5
• Molecular Mass: 1049.02262
• Monoisotopic Mass: 1048.09651473
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCSSCCC(=O)NC(C(=O)NCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])C(=O)NCCC(=O)ON1C(=O)C(CC1=O)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)C1CC(=O)N(C1=O)OC(=O)CCNC(=O)C(C(=O)NCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])NC(=O)CCSSCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2.[Na+].[Na+]
• InChI: InChI=1S/C32H44N8O19S5.2Na/c41-20(4-2-1-3-17-26-16(15-60-17)36-32(51)38-26)33-10-12-62-61-11-7-21(42)37-27(28(47)34-8-5-24(45)58-39-22(43)13-18(30(39)49)63(52,53)54)29(48)35-9-6-25(46)59-40-23(44)14-19(31(40)50)64(55,56)57;;/h16-19,26-27H,1-15H2,(H,33,41)(H,34,47)(H,35,48)(H,37,42)(H2,36,38,51)(H,52,53,54)(H,55,56,57);;/q;2*+1/p-2/t16-,17-,18?,19?,26-,27?;;/m0../s1
• InChIKey: CGMFLQXVLGIMDB-FCUPWUOZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 1-{[3-(2-{3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}(^2H₄)ethyl)disulfanyl]propanamido}-2-({3-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-3-oxopropyl}carbamoyl)acetamido)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC Traditional name: disodium 1-{[3-(2-{3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}(^2H₄)ethyl)disulfanyl]propanamido}-2-({3-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-3-oxopropyl}carbamoyl)acetamido)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: 6-[2-Biotinylamidoethyl]-dithiopropionamido]-4,8-diaza-5,7-diketoundecanoic Acid Bis-N-sulfosuccinimidyl Ester-d4 Disodium Salt

Database IDs

• PubChem SID: 162256213
• PubChem CID: 71313981

CALCULATED PROPERTIES

• Acid pKa: -1.6864119
• H Acceptors: 17
• H Donor: 6
• LogD (pH = 5.5): -9.9123535
• LogD (pH = 7.4): -9.912869
• Log P: -5.159576
• Molar Refractivity: 215.4 cm^3
• Polarizability: 87.33672 Å^3
• Polar Surface Area: 399.29 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B392702

A cleavable labelled biotin crosslinker. An 11 atom crosslinker.