1. Primary Information
| English name: | Urinary trypsin inhibitor |
| CAS No.: | 164859-77-2 |
| Molecular formula: | C40H66N14O9S |
| Molecular weight: | 919.1 g/mol |
| SMILES: | CCC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)NC(=O)C2CCCN2C(=O)CNC(=O)C(CCCN=C(N)N)N |
| Structural class: | |
| Other identifiers: |
acid-stable protease inhibitor Miraclid MR 20 MR 20 (magnetic powder) of urinastatin MR-20 (magnetic powder) |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | 超纯，95% | 400 | -20℃ | in stock | - |
| Kehua Intelligence | 500mg | 超纯，95% | 1480 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
4.2 InChI
InChI=1S/C40H66N14O9S/c1-4-22(2)31(38(62)63)53-35(59)27(19-24-11-6-5-7-12-24)51-32(56)23(3)49-34(58)26(14-9-17-47-40(44)45)50-36(60)28(21-64)52-37(61)29-15-10-18-54(29)30(55)20-48-33(57)25(41)13-8-16-46-39(42)43/h5-7,11-12,22-23,25-29,31,64H,4,8-10,13-21,41H2,1-3H3,(H,48,57)(H,49,58)(H,50,60)(H,51,56)(H,52,61)(H,53,59)(H,62,63)(H4,42,43,46)(H4,44,45,47)/t22-,23-,25-,26-,27-,28-,29-,31-/m0/s1
4.3 InChIKey
HIEUQZYAECARKW-JQYOFTOCSA-N
4.4 Canonical SMILES
CCC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)NC(=O)C2CCCN2C(=O)CNC(=O)C(CCCN=C(N)N)N
4.5 Isomeric SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCN=C(N)N)N
