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

• ChemBase ID: 162076
• Molecular Formular: C30H38N8Na2O19S5
• Molecular Mass: 1020.96946
• Monoisotopic Mass: 1020.0652146
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCSSCCC(=O)NC(C(=O)NCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])C(=O)NCC(=O)ON1C(=O)C(CC1=O)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: O=C(NC(C(=O)NCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])C(=O)NCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])CCSSCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2.[Na+].[Na+]
• InChI: InChI=1S/C30H40N8O19S5.2Na/c39-18(4-2-1-3-15-24-14(13-58-15)34-30(49)36-24)31-6-8-60-59-7-5-19(40)35-25(26(45)32-11-22(43)56-37-20(41)9-16(28(37)47)61(50,51)52)27(46)33-12-23(44)57-38-21(42)10-17(29(38)48)62(53,54)55;;/h14-17,24-25H,1-13H2,(H,31,39)(H,32,45)(H,33,46)(H,35,40)(H2,34,36,49)(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2/t14-,15-,16?,17?,24-,25?;;/m0../s1
• InChIKey: MRMPCQGYPRRPOS-CRHDPKNCSA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162256211
• PubChem CID: 71313979

CALCULATED PROPERTIES

• Acid pKa: -1.8418958
• H Acceptors: 17
• H Donor: 6
• LogD (pH = 5.5): -10.386388
• LogD (pH = 7.4): -10.387005
• Log P: -5.6336017
• Molar Refractivity: 206.0012 cm^3
• Polarizability: 83.72694 Å^3
• Polar Surface Area: 399.29 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B392692

A cleavable labelled biotin crosslinker. An 9 atom crosslinker.