| Properties | Image |
|---|
| MNX_ID | MNXM1121453 |
 |
| reference | chebi:158841 |
| formula | C21H30N4O5 |
| global charge | 0 |
| mol weight | 418.494 |
| InChIKey | OAQJOXZPGHTJNA-NGTWOADLSA-N |
| InChI | InChI=1S/C21H30N4O5/c1-4-11(2)17(22)20(28)24-16(19(27)25-18(12(3)26)21(29)30)9-13-10-23-15-8-6-5-7-14(13)15/h5-8,10-12,16-18,23,26H,4,9,22H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t11-,12+,16-,17-,18-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](C(=O)O)[C@@H](C)O |
MNX internals
| InChI (mnx) | InChI=1/C21H30N4O5/c1-4-11(2)17(22)20(28)24-16(19(27)25-18(12(3)26)21(29)30)9-13-10-23-15-8-6-5-7-14(13)15/h5-8,10-12,16-18,23,26H,4,9,22H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t11-,12+,16-,17-,18-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][C@H:11]([CH3:2])[C@@H:17]([C:20](=[N:24][C@@H:16]([CH2:9][C:13]1=[CH:10][NH:23][C:15]2=[CH:8][CH:6]=[CH:5][CH:7]=[C:14]12)[C:19](=[N:25][C@@H:18]([C@@H:12]([CH3:3])[OH:26])[C:21](=[O:29])[OH:30])[OH:27])[OH:28])[NH2:22] |
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