5H8
Summary
| Name: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-3-methyl-L-valine |
| Synonyms: | (6S,9S)-1-(benzyloxy)-9-(tert-butyl)-6-isobutyl-4-oxido-1,4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate |
| Formula: | C21 H34 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 471.484 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-3-methyl-L-valine |
| OpenEye OEToolkits | 1.9.2 | (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(COC(=O)NCP(=O)(O)NC(C(NC(C(=O)O)C(C)(C)C)=O)CC(C)C)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C21H34N3O7P/c1-14(2)11-16(18(25)23-17(19(26)27)21(3,4)5)24-32(29,30)13-22-20(28)31-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | UVHGRCZPFAMOFG-DLBZAZTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@H](C(O)=O)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](C(O)=O)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)C[C@@H](C(=O)N[C@H](C(=O)O)C(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)CC(C(=O)NC(C(=O)O)C(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
