| Properties | Image |
|---|
| MNX_ID | MNXM1128191 |
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| reference | chebi:166230 |
| formula | C22H28N6O4 |
| global charge | 0 |
| mol weight | 440.504 |
| InChIKey | MJXNDRCLGDSBBE-FHWLQOOXSA-N |
| InChI | InChI=1S/C22H28N6O4/c1-12(2)19(23)21(30)27-17(8-14-10-24-11-26-14)20(29)28-18(22(31)32)7-13-9-25-16-6-4-3-5-15(13)16/h3-6,9-12,17-19,25H,7-8,23H2,1-2H3,(H,24,26)(H,27,30)(H,28,29)(H,31,32)/t17-,18-,19-/m0/s1 |
| SMILES | CC(C)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H28N6O4/c1-12(2)19(23)21(30)27-17(8-14-10-24-11-26-14)20(29)28-18(22(31)32)7-13-9-25-16-6-4-3-5-15(13)16/h3-6,9-12,17-19,25H,7-8,23H2,1-2H3,(H,24,26)(H,27,30)(H,28,29)(H,31,32)/t17-,18-,19-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:12]([CH3:2])[C@@H:19]([C:21](=[N:27][C@@H:17]([CH2:8][C:14]1=[CH:10][N:24]=[CH:11][NH:26]1)[C:20](=[N:28][C@@H:18]([CH2:7][C:13]1=[CH:9][NH:25][C:16]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:15]12)[C:22](=[O:31])[OH:32])[OH:29])[OH:30])[NH2:23] |
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