5H9
Summary
| Name: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-4-methyl-L-leucine |
| Synonyms: | (6S,9S)-1-(benzyloxy)-6-isobutyl-9-neopentyl-4-oxido-1,4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate |
| Formula: | C22 H36 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 485.511 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-4-methyl-L-leucine |
| OpenEye OEToolkits | 1.9.2 | (2S)-4,4-dimethyl-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(COC(=O)NCP(=O)(O)NC(C(NC(C(=O)O)CC(C)(C)C)=O)CC(C)C)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C22H36N3O7P/c1-15(2)11-17(19(26)24-18(20(27)28)12-22(3,4)5)25-33(30,31)14-23-21(29)32-13-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,23,29)(H,24,26)(H,27,28)(H2,25,30,31)/t17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | DFAPONQEYRMEDO-ROUUACIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)C[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)CC(C(=O)NC(CC(C)(C)C)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O |
