YHI
Summary
| Name: | benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
| Formula: | C23 H31 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 429.509 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) (1~{R},2~{S},5~{S})-6,6-dimethyl-2-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OCc1ccccc1)C2(C)C |
| InChI | InChI | 1.03 | InChI=1S/C23H31N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,15-19,27H,8-13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | KXNVRILCTPCDNL-VMXHOPILSA-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)OCc4ccccc4 |
| SMILES | CACTVS | 3.385 | CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)OCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)OCc3ccccc3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)OCc3ccccc3)C(=O)NC(CC4CCNC4=O)CO)C |
