A1AR4
Summary
| Name: | benzyl (7S)-7-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6-azaspiro[3.4]octane-6-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 (7S)-7-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6-azaspiro[3.4]octane-6-carboxylate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) (7~{S})-7-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCCC1CC(CO)NC(=O)C1CC2(CCC2)CN1C(=O)OCc1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C23H31N3O5/c27-13-18(11-17-7-10-24-20(17)28)25-21(29)19-12-23(8-4-9-23)15-26(19)22(30)31-14-16-5-2-1-3-6-16/h1-3,5-6,17-19,27H,4,7-15H2,(H,24,28)(H,25,29)/t17-,18+,19-/m0/s1 |
| InChIKey | InChI | 1.06 | HMWSWZBUIUMKHP-OTWHNJEPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CC3(CCC3)CN2C(=O)OCc4ccccc4 |
| SMILES | CACTVS | 3.385 | OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2CC3(CCC3)CN2C(=O)OCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N2CC3(CCC3)C[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N2CC3(CCC3)CC2C(=O)NC(CC4CCNC4=O)CO |
