WRH
Summary
| Name: | methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(3S)-3-oxidanyl-4-oxidanylidene-4-(propylamino)butanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate |
| Synonyms: | CA-074 methyl ester (bound) |
| Formula: | C19 H33 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 399.482 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{S})-1-[(2~{S},3~{S})-3-methyl-2-[[(3~{S})-3-oxidanyl-4-oxidanylidene-4-(propylamino)butanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H33N3O6/c1-5-9-20-17(25)14(23)11-15(24)21-16(12(3)6-2)18(26)22-10-7-8-13(22)19(27)28-4/h12-14,16,23H,5-11H2,1-4H3,(H,20,25)(H,21,24)/t12-,13-,14-,16-/m0/s1 |
| InChIKey | InChI | 1.06 | BPKXMNJKFGYWKB-YXWQFLTLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC |
| SMILES | CACTVS | 3.385 | CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)OC)O |
