1. Primary Information
| English name: | (S)-benzyl 2-((S)-2-((S)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate 2,2,2-trifluoroacetate |
| CAS No.: | 875309-83-4 |
| Molecular formula: | C34H40F3N3O6 |
| Molecular weight: | 643.7 g/mol |
| SMILES: | CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)C(CCC3=CC=CC=C3)N.C(=O)(C(F)(F)F)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | 98% | 864 | -20℃ | in stock | - |
| Kehua Intelligence | 250mg | 98% | 1240 | -20℃ | in stock | - |
| Kehua Intelligence | 1g | 98% | 2624 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
4.2 InChI
InChI=1S/C32H39N3O4.C2HF3O2/c1-23(2)20-28(34-30(36)27(33)19-18-24-12-6-3-7-13-24)31(37)35-29(21-25-14-8-4-9-15-25)32(38)39-22-26-16-10-5-11-17-26;3-2(4,5)1(6)7/h3-17,23,27-29H,18-22,33H2,1-2H3,(H,34,36)(H,35,37);(H,6,7)/t27-,28-,29-;/m0./s1
4.3 InChIKey
QIXVEBLWELMLGM-BJRQXHFHSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)C(CCC3=CC=CC=C3)N.C(=O)(C(F)(F)F)O
4.5 Isomeric SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)[C@H](CCC3=CC=CC=C3)N.C(=O)(C(F)(F)F)O
