| Properties | Image |
|---|
| MNX_ID | MNXM1123743 |
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| reference | chebi:161145 |
| formula | C22H33N5O4S |
| global charge | 0 |
| mol weight | 463.604 |
| InChIKey | YDKYJRZWRJTILC-WDSOQIARSA-N |
| InChI | InChI=1S/C22H33N5O4S/c1-32-11-9-16(24)20(28)27-19(12-14-13-25-17-7-3-2-6-15(14)17)21(29)26-18(22(30)31)8-4-5-10-23/h2-3,6-7,13,16,18-19,25H,4-5,8-12,23-24H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t16-,18-,19-/m0/s1 |
| SMILES | CSCC[C@H](N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H33N5O4S/c1-32-11-9-16(24)20(28)27-19(12-14-13-25-17-7-3-2-6-15(14)17)21(29)26-18(22(30)31)8-4-5-10-23/h2-3,6-7,13,16,18-19,25H,4-5,8-12,23-24H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t16-,18-,19-/m0/s1 |
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| SMILES (mnx) | [CH3:1][S:32][CH2:11][CH2:9][C@@H:16]([C:20](=[N:27][C@@H:19]([CH2:12][C:14]1=[CH:13][NH:25][C:17]2=[CH:7][CH:3]=[CH:2][CH:6]=[C:15]12)[C:21](=[N:26][C@@H:18]([CH2:8][CH2:4][CH2:5][CH2:10][NH2:23])[C:22](=[O:30])[OH:31])[OH:29])[OH:28])[NH2:24] |
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