| Properties | Image |
|---|
| MNX_ID | MNXM1127633 |
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| reference | chebi:165060 |
| formula | C20H25N5O7 |
| global charge | 0 |
| mol weight | 447.448 |
| InChIKey | LMLBOGIOLHZXOT-JYJNAYRXSA-N |
| InChI | InChI=1S/C20H25N5O7/c21-14(7-11-1-3-13(26)4-2-11)18(29)24-15(5-6-17(27)28)19(30)25-16(20(31)32)8-12-9-22-10-23-12/h1-4,9-10,14-16,26H,5-8,21H2,(H,22,23)(H,24,29)(H,25,30)(H,27,28)(H,31,32)/t14-,15-,16-/m0/s1 |
| SMILES | N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H25N5O7/c21-14(7-11-1-3-13(26)4-2-11)18(29)24-15(5-6-17(27)28)19(30)25-16(20(31)32)8-12-9-22-10-23-12/h1-4,9-10,14-16,26H,5-8,21H2,(H,22,23)(H,24,29)(H,25,30)(H,27,28)(H,31,32)/t14-,15-,16-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:13]([OH:26])=[CH:4][CH:2]=[C:11]1[CH2:7][C@@H:14]([C:18](=[N:24][C@@H:15]([CH2:5][CH2:6][C:17](=[O:27])[OH:28])[C:19](=[N:25][C@@H:16]([CH2:8][C:12]1=[CH:9][N:22]=[CH:10][NH:23]1)[C:20](=[O:31])[OH:32])[OH:30])[OH:29])[NH2:21] |
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