| Properties | Image |
|---|
| MNX_ID | MNXM1123795 |
 |
| reference | chebi:161197 |
| formula | C25H30N4O5S |
| global charge | 0 |
| mol weight | 498.605 |
| InChIKey | RUTZUJXAVNWLQP-BVSLBCMMSA-N |
| InChI | InChI=1S/C25H30N4O5S/c1-35-11-10-19(26)23(31)28-21(12-15-6-8-17(30)9-7-15)24(32)29-22(25(33)34)13-16-14-27-20-5-3-2-4-18(16)20/h2-9,14,19,21-22,27,30H,10-13,26H2,1H3,(H,28,31)(H,29,32)(H,33,34)/t19-,21-,22-/m0/s1 |
| SMILES | CSCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C25H30N4O5S/c1-35-11-10-19(26)23(31)28-21(12-15-6-8-17(30)9-7-15)24(32)29-22(25(33)34)13-16-14-27-20-5-3-2-4-18(16)20/h2-9,14,19,21-22,27,30H,10-13,26H2,1H3,(H,28,31)(H,29,32)(H,33,34)/t19-,21-,22-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:35][CH2:11][CH2:10][C@@H:19]([C:23](=[N:28][C@@H:21]([CH2:12][C:15]1=[CH:7][CH:9]=[C:17]([OH:30])[CH:8]=[CH:6]1)[C:24](=[N:29][C@@H:22]([CH2:13][C:16]1=[CH:14][NH:27][C:20]2=[CH:5][CH:3]=[CH:2][CH:4]=[C:18]12)[C:25](=[O:33])[OH:34])[OH:32])[OH:31])[NH2:26] |
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