| Properties | Image |
|---|
| MNX_ID | MNXM1121089 |
 |
| reference | chebi:158476 |
| formula | C21H29N5O4 |
| global charge | 0 |
| mol weight | 415.494 |
| InChIKey | CCYGNFBYUNHFSC-MGHWNKPDSA-N |
| InChI | InChI=1S/C21H29N5O4/c1-3-13(2)18(22)20(28)25-16(10-15-11-23-12-24-15)19(27)26-17(21(29)30)9-14-7-5-4-6-8-14/h4-8,11-13,16-18H,3,9-10,22H2,1-2H3,(H,23,24)(H,25,28)(H,26,27)(H,29,30)/t13-,16-,17-,18-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H29N5O4/c1-3-13(2)18(22)20(28)25-16(10-15-11-23-12-24-15)19(27)26-17(21(29)30)9-14-7-5-4-6-8-14/h4-8,11-13,16-18H,3,9-10,22H2,1-2H3,(H,23,24)(H,25,28)(H,26,27)(H,29,30)/t13-,16-,17-,18-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][C@H:13]([CH3:2])[C@@H:18]([C:20](=[N:25][C@@H:16]([CH2:10][C:15]1=[CH:11][N:23]=[CH:12][NH:24]1)[C:19](=[N:26][C@@H:17]([CH2:9][C:14]1=[CH:7][CH:5]=[CH:4][CH:6]=[CH:8]1)[C:21](=[O:29])[OH:30])[OH:27])[OH:28])[NH2:22] |
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