A1AR6
Summary
| Name: | (3S)-N-{(2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[(2R)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide |
| Formula: | C25 H40 F3 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 531.611 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-N-{(2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[(2R)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-~{N}-[(2~{S})-1-azanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCCC1CC(CN)NC(=O)C1CC2(CCCCC2)CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C25H40F3N5O4/c1-23(2,3)18(32-22(37)25(26,27)28)21(36)33-14-24(8-5-4-6-9-24)12-17(33)20(35)31-16(13-29)11-15-7-10-30-19(15)34/h15-18H,4-14,29H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/t15-,16-,17-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | MLNFOXDPMDRARB-XLAORIBOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@H](CN)C[C@@H]3CCNC3=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1CC2(CCCCC2)C[CH]1C(=O)N[CH](CN)C[CH]3CCNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)[C@@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CN)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(C(=O)N1CC2(CCCCC2)CC1C(=O)NC(CC3CCNC3=O)CN)NC(=O)C(F)(F)F |
