XBM
Summary
| Name: | N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide |
| Formula: | C20 H23 Cl2 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 488.385 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-3-phenyl-propanoyl]amino]-3-methyl-~{N}-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(NC(C(C)C)C(NO)=O)=O)(Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl)Cl |
| InChI | InChI | 1.03 | InChI=1S/C20H23Cl2N3O5S/c1-12(2)18(20(27)24-28)23-19(26)17(8-13-6-4-3-5-7-13)25-31(29,30)16-10-14(21)9-15(22)11-16/h3-7,9-12,17-18,25,28H,8H2,1-2H3,(H,23,26)(H,24,27)/t17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | OEORWLJKQWVGLS-ROUUACIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)NO |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH](Cc1ccccc1)N[S](=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](C(=O)NO)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NO)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl)Cl |
