A1CJO
Summary
| Name: | methyl {2,6-difluoro-4-[(2S)-3-hydroxy-2-(3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynamido)propyl]phenyl}acetate |
| Formula: | C26 H23 F2 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 511.474 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl {2,6-difluoro-4-[(2S)-3-hydroxy-2-(3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynamido)propyl]phenyl}acetate |
| OpenEye OEToolkits | 3.1.0.0 | methyl 2-[2,6-bis(fluoranyl)-4-[(2~{S})-2-[3-[3-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]phenyl]prop-2-ynoylamino]-3-oxidanyl-propyl]phenyl]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(Cc2cc(F)c(CC(=O)OC)c(F)c2)CO)ccc1 |
| InChI | InChI | 1.06 | InChI=1S/C26H23F2N3O6/c1-15-8-23(31-37-15)26(35)30-18-5-3-4-16(9-18)6-7-24(33)29-19(14-32)10-17-11-21(27)20(22(28)12-17)13-25(34)36-2/h3-5,8-9,11-12,19,32H,10,13-14H2,1-2H3,(H,29,33)(H,30,35)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | QQWQTAQLXYVABN-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Cc1c(F)cc(C[C@@H](CO)NC(=O)C#Cc2cccc(NC(=O)c3cc(C)on3)c2)cc1F |
| SMILES | CACTVS | 3.385 | COC(=O)Cc1c(F)cc(C[CH](CO)NC(=O)C#Cc2cccc(NC(=O)c3cc(C)on3)c2)cc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3cc(c(c(c3)F)CC(=O)OC)F)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3cc(c(c(c3)F)CC(=O)OC)F)CO |
