78A
Summary
Name: | N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE |
Synonyms: | CA078 N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE |
Formula: | C22 H29 N3 O6 |
Formal charge: | 0 |
Formula weight: | 431.482 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | N-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-proline |
OpenEye OEToolkits | 1.5.0 | (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(phenylmethylcarbamoyl)oxiran-2-yl]carbonylamino]pentanoyl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)N1C(C(=O)O)CCC1)C(C)CC)C3OC3C(=O)NCc2ccccc2 |
SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc2ccccc2)C(=O)N3CCC[C@H]3C(O)=O |
SMILES | CACTVS | 3.341 | CC[CH](C)[CH](NC(=O)[CH]1O[CH]1C(=O)NCc2ccccc2)C(=O)N3CCC[CH]3C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2[C@H](O2)C(=O)NCc3ccccc3 |
SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)C2C(O2)C(=O)NCc3ccccc3 |
InChI | InChI | 1.03 | InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1 |
InChIKey | InChI | 1.03 | MERYMLLGRCNRKE-HILJTLORSA-N |