Physicochemical Properties
| Molecular Formula | C103H168N30O24S |
| Molecular Weight | 2242.69 |
| Exact Mass | 2242.26 |
| CAS # | 172889-49-5 |
| PubChem CID | 155517775 |
| Appearance | Typically exists as solid at room temperature |
| LogP | -9 |
| Hydrogen Bond Donor Count | 34 |
| Hydrogen Bond Acceptor Count | 32 |
| Rotatable Bond Count | 84 |
| Heavy Atom Count | 158 |
| Complexity | 4590 |
| Defined Atom Stereocenter Count | 18 |
| SMILES | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)N |
| InChi Key | UAYVTMYTRQNBHL-YSTVHMHISA-N |
| InChi Code | InChI=1S/C103H168N30O24S/c1-8-60(6)83(99(155)131-74(52-59(4)5)92(148)124-70(40-41-80(108)135)90(146)120-67(36-24-47-115-101(109)110)85(141)119-65(33-18-21-44-104)86(142)125-72(100(156)157)35-20-23-46-106)133-97(153)77(55-63-31-16-11-17-32-63)129-96(152)78(56-82(138)139)130-89(145)69(38-26-49-117-103(113)114)122-94(150)75(53-61-27-12-9-13-28-61)128-95(151)76(54-62-29-14-10-15-30-62)127-87(143)66(34-19-22-45-105)123-98(154)79(57-134)132-93(149)73(51-58(2)3)126-88(144)68(37-25-48-116-102(111)112)121-91(147)71(43-50-158-7)118-84(140)64(107)39-42-81(136)137/h9-17,27-32,58-60,64-79,83,134H,8,18-26,33-57,104-107H2,1-7H3,(H2,108,135)(H,118,140)(H,119,141)(H,120,146)(H,121,147)(H,122,150)(H,123,154)(H,124,148)(H,125,142)(H,126,144)(H,127,143)(H,128,151)(H,129,152)(H,130,145)(H,131,155)(H,132,149)(H,133,153)(H,136,137)(H,138,139)(H,156,157)(H4,109,110,115)(H4,111,112,116)(H4,113,114,117)/t60-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,83-/m0/s1 |
| Chemical Name | (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic 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: 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
| Targets | IC50: 10.3 nM (ComD1 receptor)[1] |
| References |
[1]. Yang Y, et, al. Structural Characterization of Competence-Stimulating Peptide Analogues Reveals Key Features for ComD1 and ComD2 Receptor Binding in Streptococcus pneumonia. Biochemistry. 2018 Sep 11;57(36):5359-5369. [2]. Johnsborg O, et, al. A hydrophobic patch in the competence-stimulating Peptide, a pneumococcal competence pheromone, is essential for specificity and biological activity. J Bacteriol. 2006 Mar; 188(5): 1744-9. |
Solubility Data
| Solubility (In Vitro) | H2O : 100 mg/mL (44.59 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 50 mg/mL (22.29 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 0.4459 mL | 2.2295 mL | 4.4589 mL | |
| 5 mM | 0.0892 mL | 0.4459 mL | 0.8918 mL | |
| 10 mM | 0.0446 mL | 0.2229 mL | 0.4459 mL |