1. Primary Information
| English name: | Benzoic acid, 5-[[[(2S)-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy- |
| CAS No.: | 864825-69-4 |
| Molecular formula: | C37H43N5O7 |
| Molecular weight: | 669.8 g/mol |
| SMILES: | CC1=CC(=CC(=C1CC(C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)O)C(C)C3=NC=C(N3)C4=CC=CC=C4)NC(=O)OC(C)(C)C)C)C(=O)N |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 50mg | 98% | 4320 | -20℃ | in stock | - |
| Kehua Intelligence | 1g | 98% | 26240 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
4.2 InChI
InChI=1S/C37H43N5O7/c1-21-15-26(32(38)43)16-22(2)27(21)18-29(41-36(47)49-37(4,5)6)34(44)42(20-24-13-14-31(48-7)28(17-24)35(45)46)23(3)33-39-19-30(40-33)25-11-9-8-10-12-25/h8-17,19,23,29H,18,20H2,1-7H3,(H2,38,43)(H,39,40)(H,41,47)(H,45,46)/t23-,29-/m0/s1
4.3 InChIKey
CVBROCMWRIDGFZ-IADCTJSHSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1CC(C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)O)C(C)C3=NC=C(N3)C4=CC=CC=C4)NC(=O)OC(C)(C)C)C)C(=O)N
4.5 Isomeric SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)O)[C@@H](C)C3=NC=C(N3)C4=CC=CC=C4)NC(=O)OC(C)(C)C)C)C(=O)N
