A1C3L
Summary
| Name: | (3S)-N-[(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(4-phenyl-1,3-thiazol-2-yl)propan-2-yl]-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| Formula: | C34 H38 F3 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 685.756 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N-[(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(4-phenyl-1,3-thiazol-2-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})-2-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-~{N}-[(1~{S},2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-1-(4-phenyl-1,3-thiazol-2-yl)propan-2-yl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC(c1nc(cs1)c1ccccc1)C(CC1CCNC1=O)NC(=O)C1Cc2ccccc2CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C34H38F3N5O5S/c1-33(2,3)27(41-32(47)34(35,36)37)31(46)42-17-22-12-8-7-11-20(22)16-25(42)29(45)39-23(15-21-13-14-38-28(21)44)26(43)30-40-24(18-48-30)19-9-5-4-6-10-19/h4-12,18,21,23,25-27,43H,13-17H2,1-3H3,(H,38,44)(H,39,45)(H,41,47)/t21-,23-,25-,26-,27+/m0/s1 |
| InChIKey | InChI | 1.06 | WDWBFOPEPYNLFT-ZNNHMPJGSA-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]3CCNC3=O)[C@H](O)c4scc(n4)c5ccccc5 |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)c4scc(n4)c5ccccc5 |
| 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]3CCNC3=O)[C@@H](c4nc(cs4)c5ccccc5)O)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)C(C(=O)N1Cc2ccccc2CC1C(=O)NC(CC3CCNC3=O)C(c4nc(cs4)c5ccccc5)O)NC(=O)C(F)(F)F |
