L3T
Summary
| Name: | N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alaninamide |
| Formula: | C35 H40 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 624.729 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alaninamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-N'-(2,2-dimethylpropyl)-2-[[2-(1H-indol-3-yl)-2-oxo-ethanoyl]amino]-N-[(2S)-1-[(2-methylphenyl)methylamino]-1-oxo-3-pyridin-4-yl-propan-2-yl]butanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccccc1C)C(NC(=O)C(NC(=O)C(=O)c3c2ccccc2nc3)CC(=O)NCC(C)(C)C)Cc4ccncc4 |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34 |
| SMILES | CACTVS | 3.370 | Cc1ccccc1CNC(=O)[CH](Cc2ccncc2)NC(=O)[CH](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4c3cccc4 |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccccc1CNC(=O)C(Cc2ccncc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4c3cccc4 |
| InChI | InChI | 1.03 | InChI=1S/C35H40N6O5/c1-22-9-5-6-10-24(22)19-38-32(44)28(17-23-13-15-36-16-14-23)40-33(45)29(18-30(42)39-21-35(2,3)4)41-34(46)31(43)26-20-37-27-12-8-7-11-25(26)27/h5-16,20,28-29,37H,17-19,21H2,1-4H3,(H,38,44)(H,39,42)(H,40,45)(H,41,46)/t28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | GXQREPYVKBZJGC-VMPREFPWSA-N |
