Physicochemical Properties
Molecular Formula | C33H42N6O9 |
Molecular Weight | 666.72 |
Exact Mass | 666.301 |
CAS # | 128802-78-8 |
PubChem CID | 24860364 |
Appearance | White to off-white solid powder |
LogP | 3.859 |
Hydrogen Bond Donor Count | 5 |
Hydrogen Bond Acceptor Count | 9 |
Rotatable Bond Count | 15 |
Heavy Atom Count | 48 |
Complexity | 1160 |
Defined Atom Stereocenter Count | 4 |
SMILES | C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)CCC(=O)O |
InChi Key | RGNLNVHDRHWWDQ-ZYEMSUIVSA-N |
InChi Code | InChI=1S/C33H42N6O9/c1-20(2)18-26(37-30(43)21(3)34-28(40)15-16-29(41)42)33(46)38-17-7-10-27(38)32(45)36-25(19-22-8-5-4-6-9-22)31(44)35-23-11-13-24(14-12-23)39(47)48/h4-6,8-9,11-14,20-21,25-27H,7,10,15-19H2,1-3H3,(H,34,40)(H,35,44)(H,36,45)(H,37,43)(H,41,42)/t21-,25-,26-,27-/m0/s1 |
Chemical Name | 4-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic 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 (e.g. under nitrogen), avoid exposure to moisture and light. |
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
References |
[1]. Substrate specificities of the peptidyl prolyl cis-trans isomerase activities of cyclophilin and FK-506 binding protein: evidence for the existence of a family of distinct enzymes. Biochemistry. 1990 Apr 24;29(16):3813-6. |
Solubility Data
Solubility (In Vitro) | DMSO : 125 mg/mL (187.49 mM) |
Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.12 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (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 20.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (3.12 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 20.8 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 | 1.4999 mL | 7.4994 mL | 14.9988 mL | |
5 mM | 0.3000 mL | 1.4999 mL | 2.9998 mL | |
10 mM | 0.1500 mL | 0.7499 mL | 1.4999 mL |