| Properties | Image |
|---|
| MNX_ID | MNXM1127321 |
 |
| reference | chebi:164744 |
| formula | C22H32N4O4S |
| global charge | 0 |
| mol weight | 448.589 |
| InChIKey | YLGQHMHKAASRGJ-WDSOQIARSA-N |
| InChI | InChI=1S/C22H32N4O4S/c1-13(2)10-19(21(28)25-18(22(29)30)8-9-31-3)26-20(27)16(23)11-14-12-24-17-7-5-4-6-15(14)17/h4-7,12-13,16,18-19,24H,8-11,23H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/t16-,18-,19-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H32N4O4S/c1-13(2)10-19(21(28)25-18(22(29)30)8-9-31-3)26-20(27)16(23)11-14-12-24-17-7-5-4-6-15(14)17/h4-7,12-13,16,18-19,24H,8-11,23H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/t16-,18-,19-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:13]([CH3:2])[CH2:10][C@@H:19]([C:21](=[N:25][C@@H:18]([CH2:8][CH2:9][S:31][CH3:3])[C:22](=[O:29])[OH:30])[OH:28])[N:26]=[C:20]([C@H:16]([CH2:11][C:14]1=[CH:12][NH:24][C:17]2=[CH:7][CH:5]=[CH:4][CH:6]=[C:15]12)[NH2:23])[OH:27] |
|