A1AC5
Summary
| Name: | (8R)-6-(1-benzyl-1H-pyrazole-4-carbonyl)-N-[(2S,3R)-3-(2-cyclohexylethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxamide |
| Formula: | C37 H52 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 660.846 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8R)-6-(1-benzyl-1H-pyrazole-4-carbonyl)-N-[(2S,3R)-3-(2-cyclohexylethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (5~{S})-~{N}-[(2~{S},3~{R})-3-(2-cyclohexylethoxy)-1-(methylamino)-1-oxidanylidene-butan-2-yl]-2-[(1~{S})-2,2-dimethylcyclopropyl]carbonyl-7-[1-(phenylmethyl)pyrazol-4-yl]carbonyl-2,7-diazaspiro[3.4]octane-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNC(=O)C(NC(=O)C1CN(CC21CN(C2)C(=O)C1CC1(C)C)C(=O)c1cn(Cc2ccccc2)nc1)C(C)OCCC1CCCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C37H52N6O5/c1-25(48-16-15-26-11-7-5-8-12-26)31(33(45)38-4)40-32(44)30-21-41(22-37(30)23-42(24-37)35(47)29-17-36(29,2)3)34(46)28-18-39-43(20-28)19-27-13-9-6-10-14-27/h6,9-10,13-14,18,20,25-26,29-31H,5,7-8,11-12,15-17,19,21-24H2,1-4H3,(H,38,45)(H,40,44)/t25-,29-,30?,31+/m1/s1 |
| InChIKey | InChI | 1.06 | UVZNYNNQQMCMKG-XDOPDHMJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@@H](NC(=O)[C@@H]1CN(CC12CN(C2)C(=O)[C@H]3CC3(C)C)C(=O)c4cnn(Cc5ccccc5)c4)[C@@H](C)OCCC6CCCCC6 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](NC(=O)[CH]1CN(CC12CN(C2)C(=O)[CH]3CC3(C)C)C(=O)c4cnn(Cc5ccccc5)c4)[CH](C)OCCC6CCCCC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)NC)NC(=O)[C@@H]1CN(CC12CN(C2)C(=O)[C@H]3CC3(C)C)C(=O)c4cnn(c4)Cc5ccccc5)OCCC6CCCCC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)NC)NC(=O)C1CN(CC12CN(C2)C(=O)C3CC3(C)C)C(=O)c4cnn(c4)Cc5ccccc5)OCCC6CCCCC6 |
