| Properties | Image |
|---|
| MNX_ID | MNXM1120704 |
 |
| reference | chebi:158085 |
| formula | C20H27N5O5 |
| global charge | 0 |
| mol weight | 417.466 |
| InChIKey | BCSGDNGNHKBRRJ-ULQDDVLXSA-N |
| InChI | InChI=1S/C20H27N5O5/c1-11(2)17(20(29)30)25-19(28)16(7-12-3-5-14(26)6-4-12)24-18(27)15(21)8-13-9-22-10-23-13/h3-6,9-11,15-17,26H,7-8,21H2,1-2H3,(H,22,23)(H,24,27)(H,25,28)(H,29,30)/t15-,16-,17-/m0/s1 |
| SMILES | CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H27N5O5/c1-11(2)17(20(29)30)25-19(28)16(7-12-3-5-14(26)6-4-12)24-18(27)15(21)8-13-9-22-10-23-13/h3-6,9-11,15-17,26H,7-8,21H2,1-2H3,(H,22,23)(H,24,27)(H,25,28)(H,29,30)/t15-,16-,17-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:11]([CH3:2])[C@@H:17]([C:20](=[O:29])[OH:30])[N:25]=[C:19]([C@H:16]([CH2:7][C:12]1=[CH:4][CH:6]=[C:14]([OH:26])[CH:5]=[CH:3]1)[N:24]=[C:18]([C@H:15]([CH2:8][C:13]1=[CH:9][N:22]=[CH:10][NH:23]1)[NH2:21])[OH:27])[OH:28] |
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