| Properties | Image |
|---|
| MNX_ID | MNXM41984 |
 |
| reference | chebi:55473 |
| formula | C20H30N4O4S |
| global charge | 0 |
| mol weight | 422.551 |
| InChIKey | DEUIOQHUFBVJFK-ZXFNITATSA-N |
| InChI | InChI=1S/C20H30N4O4S/c1-4-5-11-22-17(26)14(18-24-15(19(27)28)20(2,3)29-18)23-16(25)13(21)12-9-7-6-8-10-12/h6-10,13-15,18,24H,4-5,11,21H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15+,18-/m1/s1 |
| SMILES | CCCCNC(=O)[C@@H](NC(=O)[C@H](N)C1=CC=CC=C1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1 |
MNX internals
| InChI (mnx) | InChI=1/C20H30N4O4S/c1-4-5-11-22-17(26)14(18-24-15(19(27)28)20(2,3)29-18)23-16(25)13(21)12-9-7-6-8-10-12/h6-10,13-15,18,24H,4-5,11,21H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15+,18-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:11][N:22]=[C:17]([C@H:14]([C@@H:18]1[NH:24][C@@H:15]([C:19](=[O:27])[OH:28])[C:20]([CH3:2])([CH3:3])[S:29]1)[N:23]=[C:16]([C@@H:13]([C:12]1=[CH:9][CH:7]=[CH:6][CH:8]=[CH:10]1)[NH2:21])[OH:25])[OH:26] |
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