I69
Summary
| Name: | (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name) |
| Formula: | C25 H43 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 493.639 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (6~{S})-5-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C(NC(=O)NC(C)(C)C)C(C)(C)C)N1CC2(CC2)CC1C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.03 | InChI=1S/C25H43N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-14-25(8-9-25)12-17(30)20(33)27-16(13-31)11-15-7-10-26-19(15)32/h15-18,31H,7-14H2,1-6H3,(H,26,32)(H,27,33)(H2,28,29,35)/t15-,16-,17-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | QPINBLRCPHAOCS-XLAORIBOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)(C)NC(=O)N[CH](C(=O)N1CC2(CC2)C[CH]1C(=O)N[CH](CO)C[CH]3CCNC3=O)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO)NC(=O)NC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(C(=O)N1CC2(CC2)CC1C(=O)NC(CC3CCNC3=O)CO)NC(=O)NC(C)(C)C |
