WGI
Summary
| Name: | benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate |
| Formula: | C25 H35 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 457.563 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) (3~{S})-3-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCCC2)CN1C(=O)OCc1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C25H35N3O5/c29-15-20(13-19-9-12-26-22(19)30)27-23(31)21-14-25(10-5-2-6-11-25)17-28(21)24(32)33-16-18-7-3-1-4-8-18/h1,3-4,7-8,19-21,29H,2,5-6,9-17H2,(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.06 | FJAFSQQJWASIET-ACRUOGEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CC3(CCCCC3)CN2C(=O)OCc4ccccc4 |
| SMILES | CACTVS | 3.385 | OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2CC3(CCCCC3)CN2C(=O)OCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N2CC3(CCCCC3)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(CCCCC3)CC2C(=O)NC(CC4CCNC4=O)CO |
