| Properties | Image |
|---|
| MNX_ID | MNXM744800 |
 |
| reference | biggM:mettrpphe |
| formula | C25H30N4O4S |
| global charge | 0 |
| mol weight | 482.606 |
| InChIKey | HMEVNCOJHJTLNB-BAGYTPMASA-N |
| InChI | InChI=1S/C25H30N4O4S/c1-34-12-11-19(26)23(30)28-21(14-17-15-27-20-10-6-5-9-18(17)20)24(31)29-22(25(32)33)13-16-7-3-2-4-8-16/h2-10,15,19,21-22,27H,11-14,26H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t19-,21+,22-/m1/s1 |
| SMILES | CSCC[C@@H](N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C25H30N4O4S/c1-34-12-11-19(26)23(30)28-21(14-17-15-27-20-10-6-5-9-18(17)20)24(31)29-22(25(32)33)13-16-7-3-2-4-8-16/h2-10,15,19,21-22,27H,11-14,26H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t19-,21+,22-/m1/s1 |
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| SMILES (mnx) | [CH3:1][S:34][CH2:12][CH2:11][C@H:19]([C:23](=[N:28][C@@H:21]([CH2:14][C:17]1=[CH:15][NH:27][C:20]2=[CH:10][CH:6]=[CH:5][CH:9]=[C:18]12)[C:24](=[N:29][C@H:22]([CH2:13][C:16]1=[CH:7][CH:3]=[CH:2][CH:4]=[CH:8]1)[C:25](=[O:32])[OH:33])[OH:31])[OH:30])[NH2:26] |
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