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

• ChemBase ID: 162080
• Molecular Formular: C34H46N8Na2O19S5
• Molecular Mass: 1077.07578
• Monoisotopic Mass: 1076.12781485
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCSSCCC(=O)NC(C(=O)NCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])C(=O)NCCCC(=O)ON1C(=O)C(CC1=O)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: O=C(NC(C(=O)NCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])C(=O)NCCCC(=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/C34H48N8O19S5.2Na/c43-22(6-2-1-5-19-28-18(17-62-19)38-34(53)40-28)35-12-14-64-63-13-9-23(44)39-29(30(49)36-10-3-7-26(47)60-41-24(45)15-20(32(41)51)65(54,55)56)31(50)37-11-4-8-27(48)61-42-25(46)16-21(33(42)52)66(57,58)59;;/h18-21,28-29H,1-17H2,(H,35,43)(H,36,49)(H,37,50)(H,39,44)(H2,38,40,53)(H,54,55,56)(H,57,58,59);;/q;2*+1/p-2/t18-,19-,20?,21?,28-,29?;;/m0../s1
• InChIKey: FZKXXRBHMHEVIC-YCUZKDHDSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 1-{[4-(2-{3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}(^2H₄)ethyl)disulfanyl]propanamido}-2-({4-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-4-oxobutyl}carbamoyl)acetamido)butanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC Traditional name: disodium 1-{[4-(2-{3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}(^2H₄)ethyl)disulfanyl]propanamido}-2-({4-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-4-oxobutyl}carbamoyl)acetamido)butanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: 6-[2-Biotinylamidoethyl]-dithiopropionamido]-5,9-diaza-6,8-diketotridecanoic Acid Bis-N-sulfosuccinimidyl Ester-d4 Disodium Salt

Database IDs

• PubChem SID: 162256215
• PubChem CID: 71313984

CALCULATED PROPERTIES

• Acid pKa: -1.6669432
• H Acceptors: 17
• H Donor: 6
• LogD (pH = 5.5): -9.335029
• LogD (pH = 7.4): -9.335502
• Log P: -4.582254
• Molar Refractivity: 224.91 cm^3
• Polarizability: 90.95153 Å^3
• Polar Surface Area: 399.29 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B392712

A cleavable labelled biotin crosslinker. An 13 atom crosslinker.