A1BMU
Summary
| Name: | (3S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-7-fluoro-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| Formula: | C33 H37 F4 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 691.736 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-7-fluoro-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}-[(1~{S},2~{S})-1-(1,3-benzothiazol-2-yl)-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-7-fluoranyl-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)C(=O)NC(C(=O)N1Cc2cc(F)ccc2CC1C(=O)NC(CC1CCCNC1=O)C(O)c1nc2ccccc2s1)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C33H37F4N5O5S/c1-32(2,3)26(41-31(47)33(35,36)37)30(46)42-16-19-13-20(34)11-10-17(19)15-23(42)28(45)39-22(14-18-7-6-12-38-27(18)44)25(43)29-40-21-8-4-5-9-24(21)48-29/h4-5,8-11,13,18,22-23,25-26,43H,6-7,12,14-16H2,1-3H3,(H,38,44)(H,39,45)(H,41,47)/t18-,22-,23-,25-,26+/m0/s1 |
| InChIKey | InChI | 1.06 | OPEOCXRIOYYAID-OKGCJIDBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1Cc2cc(F)ccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@H](O)c4sc5ccccc5n4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1Cc2cc(F)ccc2C[CH]1C(=O)N[CH](C[CH]3CCCNC3=O)[CH](O)c4sc5ccccc5n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)[C@@H](C(=O)N1Cc2cc(ccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@@H](c4nc5ccccc5s4)O)F)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)C(C(=O)N1Cc2cc(ccc2CC1C(=O)NC(CC3CCCNC3=O)C(c4nc5ccccc5s4)O)F)NC(=O)C(F)(F)F |
