A1C3M
Summary
| Name: | (3S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| Formula: | C33 H38 F3 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 673.746 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}-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]-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)N1Cc2ccccc2CC1C(=O)NC(CC1CCCNC1=O)C(O)c1nc2ccccc2s1)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C33H38F3N5O5S/c1-32(2,3)26(40-31(46)33(34,35)36)30(45)41-17-20-10-5-4-9-18(20)16-23(41)28(44)38-22(15-19-11-8-14-37-27(19)43)25(42)29-39-21-12-6-7-13-24(21)47-29/h4-7,9-10,12-13,19,22-23,25-26,42H,8,11,14-17H2,1-3H3,(H,37,43)(H,38,44)(H,40,46)/t19-,22-,23-,25-,26+/m0/s1 |
| InChIKey | InChI | 1.06 | DBFUHXJHDXLDQC-IXCSSYKCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[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)N1Cc2ccccc2C[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)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@@H](c4nc5ccccc5s4)O)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)C(C(=O)N1Cc2ccccc2CC1C(=O)NC(CC3CCCNC3=O)C(c4nc5ccccc5s4)O)NC(=O)C(F)(F)F |
