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-, methyl ester |
| CAS No.: | 1137026-67-5 |
| Molecular formula: | C38H45N5O7 |
| Molecular weight: | 683.8 g/mol |
| SMILES: | CC1=CC(=CC(=C1CC(C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)OC)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 | 1g | 98% | 21920 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 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-methoxybenzoate
4.2 InChI
InChI=1S/C38H45N5O7/c1-22-16-27(33(39)44)17-23(2)28(22)19-30(42-37(47)50-38(4,5)6)35(45)43(21-25-14-15-32(48-7)29(18-25)36(46)49-8)24(3)34-40-20-31(41-34)26-12-10-9-11-13-26/h9-18,20,24,30H,19,21H2,1-8H3,(H2,39,44)(H,40,41)(H,42,47)/t24-,30-/m0/s1
4.3 InChIKey
GWDHGKMDWNQPCN-NGQVCNFZSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1CC(C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)OC)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)OC)[C@@H](C)C3=NC=C(N3)C4=CC=CC=C4)NC(=O)OC(C)(C)C)C)C(=O)N
