| Properties | Image |
|---|
| MNX_ID | MNXM1127380 |
 |
| reference | chebi:164805 |
| formula | C25H30N4O4S |
| global charge | 0 |
| mol weight | 482.606 |
| InChIKey | JDWUNEPOEZAZGD-BVSLBCMMSA-N |
| InChI | InChI=1S/C25H30N4O4S/c1-34-12-11-21(25(32)33)28-24(31)22(13-16-7-3-2-4-8-16)29-23(30)19(26)14-17-15-27-20-10-6-5-9-18(17)20/h2-10,15,19,21-22,27H,11-14,26H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-,21-,22-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C25H30N4O4S/c1-34-12-11-21(25(32)33)28-24(31)22(13-16-7-3-2-4-8-16)29-23(30)19(26)14-17-15-27-20-10-6-5-9-18(17)20/h2-10,15,19,21-22,27H,11-14,26H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-,21-,22-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:34][CH2:12][CH2:11][C@@H:21]([C:25](=[O:32])[OH:33])[N:28]=[C:24]([C@H:22]([CH2:13][C:16]1=[CH:7][CH:3]=[CH:2][CH:4]=[CH:8]1)[N:29]=[C:23]([C@H:19]([CH2:14][C:17]1=[CH:15][NH:27][C:20]2=[CH:10][CH:6]=[CH:5][CH:9]=[C:18]12)[NH2:26])[OH:30])[OH:31] |
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