AYO
Summary
| Name: | (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid |
| Formula: | C26 H29 Cl2 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 534.432 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid |
| OpenEye OEToolkits | 2.0.6 | (4~{S})-4-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxidanylidene-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(CC(c2c(c(c1noc(CC(C)(C)C)c1)on2)C3CC3)CCC(O)=O)Nc4ccc(cc4Cl)Cl |
| InChI | InChI | 1.03 | InChI=1S/C26H29Cl2N3O5/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | DGQSIRLZPGLPLS-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)Cc1onc(c1)c2onc([C@@H](CCC(O)=O)CC(=O)Nc3ccc(Cl)cc3Cl)c2C4CC4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)Cc1onc(c1)c2onc([CH](CCC(O)=O)CC(=O)Nc3ccc(Cl)cc3Cl)c2C4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)Cc1cc(no1)c2c(c(no2)[C@@H](CCC(=O)O)CC(=O)Nc3ccc(cc3Cl)Cl)C4CC4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)Cc1cc(no1)c2c(c(no2)C(CCC(=O)O)CC(=O)Nc3ccc(cc3Cl)Cl)C4CC4 |
