Physicochemical Properties
| Molecular Formula | C30H36N6O9 |
| Molecular Weight | 624.64200 |
| Exact Mass | 624.254 |
| CAS # | 70967-97-4 |
| PubChem CID | 5496888 |
| Appearance | White to off-white solid powder |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 1072.8±65.0 °C at 760 mmHg |
| Flash Point | 602.6±34.3 °C |
| Vapour Pressure | 0.0±0.3 mmHg at 25°C |
| Index of Refraction | 1.614 |
| LogP | 2.58 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 13 |
| Heavy Atom Count | 45 |
| Complexity | 1100 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | N1(CCC[C@H]1C(=O)N[C@H](C(=O)NC1=CC=C([N+]([O-])=O)C=C1)CC1=CC=CC=C1)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O |
| InChi Key | LKDMKWNDBAVNQZ-WJNSRDFLSA-N |
| InChi Code | InChI=1S/C30H36N6O9/c1-18(31-25(37)14-15-26(38)39)27(40)32-19(2)30(43)35-16-6-9-24(35)29(42)34-23(17-20-7-4-3-5-8-20)28(41)33-21-10-12-22(13-11-21)36(44)45/h3-5,7-8,10-13,18-19,23-24H,6,9,14-17H2,1-2H3,(H,31,37)(H,32,40)(H,33,41)(H,34,42)(H,38,39)/t18-,19-,23-,24-/m0/s1 |
| Chemical Name | 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-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
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~160.09 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.00 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 25.0 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: ≥ 2.5 mg/mL (4.00 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 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 3: ≥ 2.5 mg/mL (4.00 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 | 1.6009 mL | 8.0046 mL | 16.0092 mL | |
| 5 mM | 0.3202 mL | 1.6009 mL | 3.2018 mL | |
| 10 mM | 0.1601 mL | 0.8005 mL | 1.6009 mL |