A1AWA
Summary
| Name: | N-[(2S)-1-{[(2S)-1-hydroxy-3-(pyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| Formula: | C24 H30 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 438.519 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1-{[(2S)-1-hydroxy-3-(pyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-methoxy-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-pyridin-3-yl-propan-2-yl]amino]pentan-2-yl]-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC(Cc1cccnc1)NC(=O)C(CC(C)C)NC(=O)c1cc2c(cccc2OC)[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C24H30N4O4/c1-15(2)10-20(23(30)26-17(14-29)11-16-6-5-9-25-13-16)28-24(31)21-12-18-19(27-21)7-4-8-22(18)32-3/h4-9,12-13,15,17,20,27,29H,10-11,14H2,1-3H3,(H,26,30)(H,28,31)/t17-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | NWPCWGMKYVMQIN-PXNSSMCTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc3cccnc3 |
| SMILES | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](CO)Cc3cccnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1cccnc1)CO)NC(=O)c2cc3c([nH]2)cccc3OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(Cc1cccnc1)CO)NC(=O)c2cc3c([nH]2)cccc3OC |
