disodium 1-{[(3R)-3-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-3-{[(2,5-dihydroxyphenyl)({4-[({2-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-2-oxoethyl}carbamoyl)methoxy]phenyl})methyl]carbamoyl}propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 162122
• Molecular Formular: C39H41N7Na2O21S3
• Molecular Mass: 1085.95168
• Monoisotopic Mass: 1085.13130293
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)N[C@H](CC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])C(=O)NC(c1c(ccc(c1)O)O)c1ccc(cc1)OCC(=O)NCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: O=C(COc1ccc(cc1)C(c1cc(O)ccc1O)NC(=O)[C@@H](CC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C39H43N7O21S3.2Na/c47-19-7-10-24(48)21(11-19)34(18-5-8-20(9-6-18)65-16-29(50)40-15-33(54)67-46-31(52)14-27(38(46)57)70(62,63)64)43-36(55)22(12-32(53)66-45-30(51)13-26(37(45)56)69(59,60)61)41-28(49)4-2-1-3-25-35-23(17-68-25)42-39(58)44-35;;/h5-11,22-23,25-27,34-35,47-48H,1-4,12-17H2,(H,40,50)(H,41,49)(H,43,55)(H2,42,44,58)(H,59,60,61)(H,62,63,64);;/q;2*+1/p-2/t22-,23+,25+,26?,27?,34?,35+;;/m1../s1
• InChIKey: PZUUICIOTJLLGJ-DPONHPFBSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 1-{[(3R)-3-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-3-{[(2,5-dihydroxyphenyl)({4-[({2-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-2-oxoethyl}carbamoyl)methoxy]phenyl})methyl]carbamoyl}propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC Traditional name: disodium 1-{[(3R)-3-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-3-{[(2,5-dihydroxyphenyl)({4-[({2-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-2-oxoethyl}carbamoyl)methoxy]phenyl})methyl]carbamoyl}propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: Biotinyl-NHSS Aspartyl-(2',5'-dimethoxybenzhydryl)-4-(hydroxyacetyl)aminoglycine-NHSS Disodium Salt

Database IDs

• PubChem SID: 162256257
• PubChem CID: 71314008

CALCULATED PROPERTIES

• Acid pKa: -1.8023764
• H Acceptors: 19
• H Donor: 7
• LogD (pH = 5.5): -7.740003
• LogD (pH = 7.4): -7.744694
• Log P: -2.9871662
• Molar Refractivity: 227.1349 cm^3
• Polarizability: 91.71279 Å^3
• Polar Surface Area: 419.88 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B396500

A biotinyl derivative as label ligand crosslinking.