A1AV3
Summary
| Name: | N-[(2S)-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide |
| Formula: | C23 H28 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 424.493 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-(2-oxidanylidene-1~{H}-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 | O=C1NC=CC=C1CC(CO)NC(=O)C(CC(C)C)NC(=O)c1cc2ccccc2[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C23H28N4O4/c1-14(2)10-19(27-23(31)20-12-15-6-3-4-8-18(15)26-20)22(30)25-17(13-28)11-16-7-5-9-24-21(16)29/h3-9,12,14,17,19,26,28H,10-11,13H2,1-2H3,(H,24,29)(H,25,30)(H,27,31)/t17-,19-/m0/s1 |
| InChIKey | InChI | 1.06 | QGBHNSLEOAYSRW-HKUYNNGSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[C@H](CO)CC3=CC=CNC3=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[CH](CO)CC3=CC=CNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1=CC=CNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2 |
