ESY
Summary
| Name: | benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate |
| Formula: | C32 H43 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 597.699 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate |
| OpenEye OEToolkits | 1.5.0 | phenylmethyl (2S)-6-[[(2R,3S,4S)-2-hydroxy-3-methanoyl-4-methyl-hexanoyl]amino]-2-[[(2S)-2-phenylmethoxycarbonylaminopropanoyl]amino]hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=CC(C(C)CC)C(O)C(=O)NCCCCC(C(=O)OCc1ccccc1)NC(=O)C(NC(=O)OCc2ccccc2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc2ccccc2 |
| SMILES | CACTVS | 3.341 | CC[CH](C)[CH](C=O)[CH](O)C(=O)NCCCC[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)OCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)[C@H](C=O)[C@H](C(=O)NCCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C(C=O)C(C(=O)NCCCCC(C(=O)OCc1ccccc1)NC(=O)C(C)NC(=O)OCc2ccccc2)O |
| InChI | InChI | 1.03 | InChI=1S/C32H43N3O8/c1-4-22(2)26(19-36)28(37)30(39)33-18-12-11-17-27(31(40)42-20-24-13-7-5-8-14-24)35-29(38)23(3)34-32(41)43-21-25-15-9-6-10-16-25/h5-10,13-16,19,22-23,26-28,37H,4,11-12,17-18,20-21H2,1-3H3,(H,33,39)(H,34,41)(H,35,38)/t22-,23-,26-,27-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | ODPOWFGUTQNCGV-RIBUPYHESA-N |
