| Properties | Image |
|---|
| MNX_ID | MNXM744950 |
 |
| reference | biggM:trpthrile |
| formula | C21H30N4O5 |
| global charge | 0 |
| mol weight | 418.494 |
| InChIKey | WBZOZLNLXVBCNW-WSKHPONASA-N |
| InChI | InChI=1S/C21H30N4O5/c1-4-11(2)17(21(29)30)24-20(28)18(12(3)26)25-19(27)15(22)9-13-10-23-16-8-6-5-7-14(13)16/h5-8,10-12,15,17-18,23,26H,4,9,22H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t11?,12-,15-,17-,18+/m1/s1 |
| SMILES | CCC(C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](N)CC1=CNC2=C1C=CC=C2)[C@@H](C)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H30N4O5/c1-4-11(2)17(21(29)30)24-20(28)18(12(3)26)25-19(27)15(22)9-13-10-23-16-8-6-5-7-14(13)16/h5-8,10-12,15,17-18,23,26H,4,9,22H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t11?,12-,15-,17-,18+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH:11]([CH3:2])[C@H:17]([C:21](=[O:29])[OH:30])[N:24]=[C:20]([C@H:18]([C@@H:12]([CH3:3])[OH:26])[N:25]=[C:19]([C@@H:15]([CH2:9][C:13]1=[CH:10][NH:23][C:16]2=[CH:8][CH:6]=[CH:5][CH:7]=[C:14]12)[NH2:22])[OH:27])[OH:28] |
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