90H
Summary
| Name: | (1R,2S,5S)-N-{(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula: | C25 H38 F3 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 561.594 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,5S)-N-{(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},5~{S})-3-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)NC)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H38F3N5O6/c1-23(2,3)17(32-22(39)25(26,27)28)21(38)33-10-12-14(24(12,4)5)15(33)19(36)31-13(16(34)20(37)29-6)9-11-7-8-30-18(11)35/h11-17,34H,7-10H2,1-6H3,(H,29,37)(H,30,35)(H,31,36)(H,32,39)/t11-,12-,13-,14-,15-,16+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | QDKCXRMRZLIIFP-OGEQHFGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NC)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C(C(=O)NC)O)C |
