| Properties | Image |
|---|
| MNX_ID | MNXM1126882 |
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| reference | chebi:164299 |
| formula | C21H30N4O5 |
| global charge | 0 |
| mol weight | 418.494 |
| InChIKey | NLWDSYKZUPRMBJ-IEGACIPQSA-N |
| InChI | InChI=1S/C21H30N4O5/c1-11(2)8-17(21(29)30)25-19(27)16(24-20(28)18(22)12(3)26)9-13-10-23-15-7-5-4-6-14(13)15/h4-7,10-12,16-18,23,26H,8-9,22H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t12-,16+,17+,18+/m1/s1 |
| SMILES | CC(C)C[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H30N4O5/c1-11(2)8-17(21(29)30)25-19(27)16(24-20(28)18(22)12(3)26)9-13-10-23-15-7-5-4-6-14(13)15/h4-7,10-12,16-18,23,26H,8-9,22H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t12-,16+,17+,18+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:11]([CH3:2])[CH2:8][C@@H:17]([C:21](=[O:29])[OH:30])[N:25]=[C:19]([C@H:16]([CH2:9][C:13]1=[CH:10][NH:23][C:15]2=[CH:7][CH:5]=[CH:4][CH:6]=[C:14]12)[N:24]=[C:20]([C@H:18]([C@@H:12]([CH3:3])[OH:26])[NH2:22])[OH:28])[OH:27] |
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