A1CJP
Summary
| Name: | methyl {2-chloro-4-[(2S)-3-hydroxy-2-(3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynamido)propyl]phenyl}acetate |
| Formula: | C26 H24 Cl N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 509.938 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl {2-chloro-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-chloranyl-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(Cc2ccc(CC(=O)OC)c(Cl)c2)CO)ccc1 |
| InChI | InChI | 1.06 | InChI=1S/C26H24ClN3O6/c1-16-10-23(30-36-16)26(34)29-20-5-3-4-17(11-20)7-9-24(32)28-21(15-31)12-18-6-8-19(22(27)13-18)14-25(33)35-2/h3-6,8,10-11,13,21,31H,12,14-15H2,1-2H3,(H,28,32)(H,29,34)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | DCBGXBVZKIQSLL-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Cc1ccc(C[C@@H](CO)NC(=O)C#Cc2cccc(NC(=O)c3cc(C)on3)c2)cc1Cl |
| SMILES | CACTVS | 3.385 | COC(=O)Cc1ccc(C[CH](CO)NC(=O)C#Cc2cccc(NC(=O)c3cc(C)on3)c2)cc1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3ccc(c(c3)Cl)CC(=O)OC)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3ccc(c(c3)Cl)CC(=O)OC)CO |
