A1AD0
Summary
| Name: | (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula: | C25 H33 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 439.547 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},5~{S})-6,6-dimethyl-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-(1-phenylcyclopropyl)carbonyl-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)CO)N(CC21)C(=O)C1(CC1)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C25H33N3O4/c1-24(2)18-13-28(23(32)25(9-10-25)16-6-4-3-5-7-16)20(19(18)24)22(31)27-17(14-29)12-15-8-11-26-21(15)30/h3-7,15,17-20,29H,8-14H2,1-2H3,(H,26,30)(H,27,31)/t15-,17-,18-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | BJOCSYXAWSVVOR-JBDAPHQKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)C4(CC4)c5ccccc5 |
| SMILES | CACTVS | 3.385 | CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)C4(CC4)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)C3(CC3)c4ccccc4)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)C3(CC3)c4ccccc4)C(=O)NC(CC5CCNC5=O)CO)C |
