W28
Summary
| Name: | N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide |
| Formula: | C22 H30 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 414.498 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-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-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CC(NC(=O)c1cc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.06 | InChI=1S/C22H30N4O4/c1-13(2)9-18(21(29)24-16(12-27)10-15-7-8-23-20(15)28)26-22(30)19-11-14-5-3-4-6-17(14)25-19/h3-6,11,13,15-16,18,25,27H,7-10,12H2,1-2H3,(H,23,28)(H,24,29)(H,26,30)/t15-,16-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | GSGDUCVRBYFHMQ-BQFCYCMXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[CH](CO)C[CH]3CCNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2 |
