| Properties | Image |
|---|
| MNX_ID | MNXM1122968 |
 |
| reference | chebi:160366 |
| formula | C21H31N5O5 |
| global charge | 0 |
| mol weight | 433.509 |
| InChIKey | BIWVMACFGZFIEB-VFAJRCTISA-N |
| InChI | InChI=1S/C21H31N5O5/c1-12(27)18(21(30)31)26-20(29)17(25-19(28)15(23)7-4-5-9-22)10-13-11-24-16-8-3-2-6-14(13)16/h2-3,6,8,11-12,15,17-18,24,27H,4-5,7,9-10,22-23H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t12-,15+,17+,18+/m1/s1 |
| SMILES | C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CCCCN)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H31N5O5/c1-12(27)18(21(30)31)26-20(29)17(25-19(28)15(23)7-4-5-9-22)10-13-11-24-16-8-3-2-6-14(13)16/h2-3,6,8,11-12,15,17-18,24,27H,4-5,7,9-10,22-23H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t12-,15+,17+,18+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:12]([C@@H:18]([C:21](=[O:30])[OH:31])[N:26]=[C:20]([C@H:17]([CH2:10][C:13]1=[CH:11][NH:24][C:16]2=[CH:8][CH:3]=[CH:2][CH:6]=[C:14]12)[N:25]=[C:19]([C@H:15]([CH2:7][CH2:4][CH2:5][CH2:9][NH2:22])[NH2:23])[OH:28])[OH:29])[OH:27] |
|