Y8O
Summary
| Name: | (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula: | C24 H37 F2 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 497.578 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-[(2~{S})-2-[2,2-bis(fluoranyl)ethanoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(C)C2C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)F)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C24H37F2N5O4/c1-23(2,3)17(30-21(34)18(25)26)22(35)31-11-14-15(24(14,4)5)16(31)20(33)29-13(10-27)9-12-7-6-8-28-19(12)32/h10,12-18,27H,6-9,11H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)/b27-10-/t12-,13-,14-,15-,16-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | MSAKMAGHNICQTP-NJLGGNEPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=N)C2(C)C |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)C(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCCNC3=O)C=N)C2(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)F)C(=O)NC(CC3CCCNC3=O)C=N)C |
