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Physicochemical Properties
| Molecular Formula | C199H307N53O59S |
| Molecular Weight | 4417.95162510872 |
| Exact Mass | 4417.244 |
| CAS # | 166090-74-0 |
| Related CAS # | β-Amyloid (1-42), (rat/mouse) (TFA) |
| PubChem CID | 90488761 |
| Appearance | White to off-white solid powder |
| LogP | -12.1 |
| Hydrogen Bond Donor Count | 60 |
| Hydrogen Bond Acceptor Count | 66 |
| Rotatable Bond Count | 149 |
| Heavy Atom Count | 312 |
| Complexity | 10800 |
| Defined Atom Stereocenter Count | 38 |
| SMILES | CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC5=CNC=N5)NC(=O)CNC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)N |
| InChi Key | HAWSUONKNKRLRH-QSLPLQOHSA-N |
| InChi Code | InChI=1S/C199H307N53O59S/c1-28-105(20)161(191(303)216-91-146(261)223-127(72-97(4)5)179(291)233-126(67-71-312-27)177(289)245-155(99(8)9)189(301)214-86-142(257)210-87-148(263)244-157(101(12)13)194(306)249-160(104(18)19)195(307)252-162(106(21)29-2)196(308)222-111(26)198(310)311)251-197(309)163(107(22)30-3)250-166(278)108(23)219-143(258)88-211-168(280)119(56-43-45-68-200)229-184(296)135(81-141(204)256)239-188(300)139(94-254)226-147(262)92-215-190(302)156(100(10)11)246-187(299)137(83-154(274)275)240-175(287)124(61-65-150(266)267)228-165(277)110(25)221-178(290)131(76-114-52-39-33-40-53-114)237-181(293)132(77-115-54-41-34-42-55-115)242-193(305)159(103(16)17)248-186(298)128(73-98(6)7)235-171(283)120(57-44-46-69-201)230-173(285)122(59-63-140(203)255)231-183(295)134(79-117-85-208-96-218-117)238-172(284)121(58-47-70-209-199(205)206)234-192(304)158(102(14)15)247-176(288)125(62-66-151(268)269)232-180(292)130(75-113-50-37-32-38-51-113)224-144(259)90-213-170(282)138(93-253)243-185(297)136(82-153(272)273)241-182(294)133(78-116-84-207-95-217-116)225-145(260)89-212-169(281)129(74-112-48-35-31-36-49-112)236-174(286)123(60-64-149(264)265)227-164(276)109(24)220-167(279)118(202)80-152(270)271/h31-42,48-55,84-85,95-111,118-139,155-163,253-254H,28-30,43-47,56-83,86-94,200-202H2,1-27H3,(H2,203,255)(H2,204,256)(H,207,217)(H,208,218)(H,210,257)(H,211,280)(H,212,281)(H,213,282)(H,214,301)(H,215,302)(H,216,303)(H,219,258)(H,220,279)(H,221,290)(H,222,308)(H,223,261)(H,224,259)(H,225,260)(H,226,262)(H,227,276)(H,228,277)(H,229,296)(H,230,285)(H,231,295)(H,232,292)(H,233,291)(H,234,304)(H,235,283)(H,236,286)(H,237,293)(H,238,284)(H,239,300)(H,240,287)(H,241,294)(H,242,305)(H,243,297)(H,244,263)(H,245,289)(H,246,299)(H,247,288)(H,248,298)(H,249,306)(H,250,278)(H,251,309)(H,252,307)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,310,311)(H4,205,206,209)/t105-,106-,107-,108-,109-,110-,111-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,155-,156-,157-,158-,159-,160-,161-,162-,163-/m0/s1 |
| Chemical Name | (4S)-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: (1). This product is not stable in solution, please use freshly prepared working solution for optimal results.(2). Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| ln Vitro | Recommendations for Beta-Amyloid Aggregation (The protocol we suggest is merely a guide and should be adjusted to meet your unique requirements). 1. Solid Aβ peptide should be dissolved in cold hexafluoro-2-propanol (HFIP). To establish filtering and randomization of the structure, peptides were purified under purification for a minimum of 60 minutes. 2. After removing HFIP, store the resultant peptide at -20 or -80°C in thin film form. 3. After dissolving the obtained membrane in 5 mM anhydrous DMS O, spin it in the buffer (serum- and phenol red-free medium) to the proper concentration. 4. After that, let the solution age for 48 hours at 4–8°C. After that, the sample was added, and it was centrifuged for 10 minutes at 4–8°C at 14,000 g. The supernatant contained soluble low loading. For the experiments, the supernatant gradient 10-200 times was utilized. Different approaches are used based on the final application. |
| References |
[1]. A novel method for the rapid determination of beta-amyloid toxicity on acute hippocampal slices using MTT and LDH assays. Brain Res Bull. 2012 Apr 10;87(6):521-5. [2]. Abeta(1-42) induces abnormal alternative splicing of tau exons 2/3 in NGF-induced PC12 cells. An Acad Bras Cienc. 2014 Dec;86(4):1927-34. [3]. Capillary electrophoresis studies on the aggregation process of beta-amyloid 1-42 and 1-40 peptides. Electrophoresis. 2004 Oct;25(18-19):3186-94. [4]. Time-dependent effect of oligomeric amyloid-β (1-42)-induced hippocampal neurodegeneration in rat model of Alzheimer's disease. Neurol Res. 2019 Feb;41(2):139-150. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~11.32 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (0.57 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (0.57 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 0.2263 mL | 1.1317 mL | 2.2635 mL | |
| 5 mM | 0.0453 mL | 0.2263 mL | 0.4527 mL | |
| 10 mM | 0.0226 mL | 0.1132 mL | 0.2263 mL |