73V
Summary
| Name: | BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE |
| Synonyms: | CA073 N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE BENZYL ESTER |
| Formula: | C25 H35 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 473.562 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | benzyl N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate |
| OpenEye OEToolkits | 1.5.0 | phenylmethyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonylamino]pentanoyl]pyrrolidine-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)N2C(C(=O)OCc1ccccc1)CCC2)C(C)CC)C3OC3C(=O)NCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.341 | CCCNC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(=O)N2CCC[CH]2C(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)OCc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | OMQNYWZURFTFHE-MQBSTWLZSA-N |
