8I7
Summary
| Name: | (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(3-methylbutanoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula: | C26 H44 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 492.651 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-[3-methyl-N-(3-methylbutanoyl)-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-(3-methylbutanoylamino)butanoyl]-6,6-dimethyl-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-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)CO)N(CC21)C(=O)C(NC(=O)CC(C)C)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H44N4O5/c1-14(2)10-18(32)29-21(25(3,4)5)24(35)30-12-17-19(26(17,6)7)20(30)23(34)28-16(13-31)11-15-8-9-27-22(15)33/h14-17,19-21,31H,8-13H2,1-7H3,(H,27,33)(H,28,34)(H,29,32)/t15-,16-,17-,19-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | YJDABKUOTKRKDF-RZCQQDKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C2(C)C)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)CC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CO)C[CH]3CCNC3=O)C2(C)C)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO)C2(C)C)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC3CCNC3=O)CO)C2(C)C)C(C)(C)C |
