| Properties | Image |
|---|
| MNX_ID | MNXM1122386 |
 |
| reference | chebi:159779 |
| formula | C21H30N6O5 |
| global charge | 0 |
| mol weight | 446.508 |
| InChIKey | JBRWKVANRYPCAF-XIRDDKMYSA-N |
| InChI | InChI=1S/C21H30N6O5/c22-8-4-3-6-14(23)19(29)26-16(10-18(24)28)20(30)27-17(21(31)32)9-12-11-25-15-7-2-1-5-13(12)15/h1-2,5,7,11,14,16-17,25H,3-4,6,8-10,22-23H2,(H2,24,28)(H,26,29)(H,27,30)(H,31,32)/t14-,16-,17-/m0/s1 |
| SMILES | NCCCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H30N6O5/c22-8-4-3-6-14(23)19(29)26-16(10-18(24)28)20(30)27-17(21(31)32)9-12-11-25-15-7-2-1-5-13(12)15/h1-2,5,7,11,14,16-17,25H,3-4,6,8-10,22-23H2,(H2,24,28)(H,26,29)(H,27,30)(H,31,32)/t14-,16-,17-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:7]=[C:15]2[C:13](=[CH:5]1)[C:12]([CH2:9][C@@H:17]([C:21](=[O:31])[OH:32])[N:27]=[C:20]([C@H:16]([CH2:10][C:18](=[NH:24])[OH:28])[N:26]=[C:19]([C@H:14]([CH2:6][CH2:3][CH2:4][CH2:8][NH2:22])[NH2:23])[OH:29])[OH:30])=[CH:11][NH:25]2 |
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