Physicochemical Properties
| Molecular Formula | C60H90N20O11S |
| Molecular Weight | 1299.55 |
| Exact Mass | 1298.681 |
| CAS # | 235082-52-7 |
| PubChem CID | 90488898 |
| Appearance | White to off-white solid powder |
| Density | 1.6±0.1 g/cm3 |
| Index of Refraction | 1.755 |
| LogP | -5.38 |
| Hydrogen Bond Donor Count | 14 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 24 |
| Heavy Atom Count | 92 |
| Complexity | 2750 |
| Defined Atom Stereocenter Count | 10 |
| SMILES | C1CCC2C(C1)C[C@@H]3N2C(=O)[C@H]4CC5=CC=CC=C5CN4C(=O)[C@H](CCNC(=O)[C@@H](NC3=O)CCCN=C(N)N)NC(=O)[C@@H](CC6=CC=CS6)NC(=O)CNC(=O)[C@@H]7C[C@H](CN7C(=O)[C@@H]8CCCN8C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O |
| InChi Key | LPLBKEKLEUYDEJ-UUHVOKIZSA-N |
| InChi Code | InChI=1S/C60H90N20O11S/c61-38(14-5-20-69-58(62)63)49(83)75-40(16-7-22-71-60(66)67)54(88)77-24-8-18-44(77)56(90)79-32-36(81)28-45(79)52(86)72-30-48(82)73-42(29-37-13-9-25-92-37)51(85)76-41-19-23-68-50(84)39(15-6-21-70-59(64)65)74-53(87)46-27-34-11-3-4-17-43(34)80(46)57(91)47-26-33-10-1-2-12-35(33)31-78(47)55(41)89/h1-2,9-10,12-13,25,34,36,38-47,81H,3-8,11,14-24,26-32,61H2,(H,68,84)(H,72,86)(H,73,82)(H,74,87)(H,75,83)(H,76,85)(H4,62,63,69)(H4,64,65,70)(H4,66,67,71)/t34?,36-,38-,39+,40+,41+,42-,43?,44+,45+,46+,47-/m1/s1 |
| Chemical Name | (2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[2-[[(2R)-1-[[(1R,11S,14S,19S)-14-[3-(diaminomethylideneamino)propyl]-2,12,15,20-tetraoxo-3,13,16,21-tetrazapentacyclo[19.8.0.03,11.04,9.023,28]nonacosa-23,25,27-trien-19-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide |
| 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]. MEN 11270, A novel selective constrained peptide antagonist with high affinity at the human B2 kinin receptor. J Pharmacol Exp Ther. 1999 Jun;289(3):1250-6. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (76.95 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (1.92 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 (1.92 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 | 0.7695 mL | 3.8475 mL | 7.6950 mL | |
| 5 mM | 0.1539 mL | 0.7695 mL | 1.5390 mL | |
| 10 mM | 0.0769 mL | 0.3847 mL | 0.7695 mL |