| Properties | Image |
|---|
| MNX_ID | MNXM1122974 |
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| reference | chebi:160372 |
| formula | C22H33N5O4 |
| global charge | 0 |
| mol weight | 431.537 |
| InChIKey | ZFNYWKHYUMEZDZ-WDSOQIARSA-N |
| InChI | InChI=1S/C22H33N5O4/c1-13(2)19(22(30)31)27-21(29)18(26-20(28)16(24)8-5-6-10-23)11-14-12-25-17-9-4-3-7-15(14)17/h3-4,7,9,12-13,16,18-19,25H,5-6,8,10-11,23-24H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t16-,18-,19-/m0/s1 |
| SMILES | CC(C)[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CCCCN)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H33N5O4/c1-13(2)19(22(30)31)27-21(29)18(26-20(28)16(24)8-5-6-10-23)11-14-12-25-17-9-4-3-7-15(14)17/h3-4,7,9,12-13,16,18-19,25H,5-6,8,10-11,23-24H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t16-,18-,19-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:13]([CH3:2])[C@@H:19]([C:22](=[O:30])[OH:31])[N:27]=[C:21]([C@H:18]([CH2:11][C:14]1=[CH:12][NH:25][C:17]2=[CH:9][CH:4]=[CH:3][CH:7]=[C:15]12)[N:26]=[C:20]([C@H:16]([CH2:8][CH2:5][CH2:6][CH2:10][NH2:23])[NH2:24])[OH:28])[OH:29] |
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