| Properties | Image |
|---|
| MNX_ID | MNXM1121862 |
 |
| reference | chebi:159251 |
| formula | C21H29N5O4 |
| global charge | 0 |
| mol weight | 415.494 |
| InChIKey | XBCWOTOCBXXJDG-BZSNNMDCSA-N |
| InChI | InChI=1S/C21H29N5O4/c1-13(2)8-16(22)19(27)25-17(10-15-11-23-12-24-15)20(28)26-18(21(29)30)9-14-6-4-3-5-7-14/h3-7,11-13,16-18H,8-10,22H2,1-2H3,(H,23,24)(H,25,27)(H,26,28)(H,29,30)/t16-,17-,18-/m0/s1 |
| SMILES | CC(C)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/c1-13(2)8-16(22)19(27)25-17(10-15-11-23-12-24-15)20(28)26-18(21(29)30)9-14-6-4-3-5-7-14/h3-7,11-13,16-18H,8-10,22H2,1-2H3,(H,23,24)(H,25,27)(H,26,28)(H,29,30)/t16-,17-,18-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:13]([CH3:2])[CH2:8][C@@H:16]([C:19](=[N:25][C@@H:17]([CH2:10][C:15]1=[CH:11][N:23]=[CH:12][NH:24]1)[C:20](=[N:26][C@@H:18]([CH2:9][C:14]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)[C:21](=[O:29])[OH:30])[OH:28])[OH:27])[NH2:22] |
|