A1APA
Summary
| Name: | cobicistat |
| Synonyms: | (1,3-thiazol-5-yl)methyl {(2R,5R)-5-[(2S)-2-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamamido)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl}carbamate |
| Formula: | C40 H53 N7 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 776.023 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1,3-thiazol-5-yl)methyl {(2R,5R)-5-[(2S)-2-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamamido)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl}carbamate |
| OpenEye OEToolkits | 2.0.7 | 1,3-thiazol-5-ylmethyl ~{N}-[(2~{R},5~{R})-5-[[(2~{S})-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-butanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(Cc2ccccc2)CCC(Cc2ccccc2)NC(=O)OCc2cncs2)cs1 |
| InChI | InChI | 1.06 | InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 |
| InChIKey | InChI | 1.06 | ZCIGNRJZKPOIKD-CQXVEOKZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1scc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5)n1 |
| SMILES | CACTVS | 3.385 | CC(C)c1scc(CN(C)C(=O)N[CH](CCN2CCOCC2)C(=O)N[CH](CC[CH](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1nc(cs1)CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc3ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5 |
