A1AQ3
Summary
| Name: | benzyl (2S,4S)-4-tert-butoxy-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)pyrrolidine-1-carboxylate |
| Formula: | C24 H35 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 461.551 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl (2S,4S)-4-tert-butoxy-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)pyrrolidine-1-carboxylate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) (2~{S},4~{R})-4-[(2-methylpropan-2-yl)oxy]-2-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCCC1CC(CO)NC(=O)C1CC(CN1C(=O)OCc1ccccc1)OC(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C24H35N3O6/c1-24(2,3)33-19-12-20(22(30)26-18(14-28)11-17-9-10-25-21(17)29)27(13-19)23(31)32-15-16-7-5-4-6-8-16/h4-8,17-20,28H,9-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,18+,19?,20-/m0/s1 |
| InChIKey | InChI | 1.06 | AZFXZMWDOMBITR-XNMUZJSGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)O[C@@H]1C[C@H](N(C1)C(=O)OCc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)O[CH]1C[CH](N(C1)C(=O)OCc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)O[C@@H]1C[C@H](N(C1)C(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC1CC(N(C1)C(=O)OCc2ccccc2)C(=O)NC(CC3CCNC3=O)CO |
