1. Primary Information
| English name: | (6S,9S,12S)-Benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate |
| CAS No.: | 868540-15-2 |
| Molecular formula: | C37H47N3O6 |
| Molecular weight: | 629.8 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)NC(=O)OC(C)(C)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | 98% | 84 | -20℃ | in stock | - |
| Kehua Intelligence | 250mg | 98% | 100 | -20℃ | in stock | - |
| Kehua Intelligence | 1g | 98% | 280 | -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)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
4.2 InChI
InChI=1S/C37H47N3O6/c1-26(2)23-31(38-33(41)30(40-36(44)46-37(3,4)5)22-21-27-15-9-6-10-16-27)34(42)39-32(24-28-17-11-7-12-18-28)35(43)45-25-29-19-13-8-14-20-29/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,41)(H,39,42)(H,40,44)/t30-,31-,32-/m0/s1
4.3 InChIKey
AKIABKDAWVWIHO-CPCREDONSA-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)NC(=O)OC(C)(C)C
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)NC(=O)OC(C)(C)C
