| Properties | Image |
|---|
| MNX_ID | MNXM1121645 |
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| reference | chebi:159034 |
| formula | C21H29N5O5 |
| global charge | 0 |
| mol weight | 431.493 |
| InChIKey | USTCFDAQCLDPBD-XIRDDKMYSA-N |
| InChI | InChI=1S/C21H29N5O5/c1-11(2)7-14(22)19(28)25-16(9-18(23)27)20(29)26-17(21(30)31)8-12-10-24-15-6-4-3-5-13(12)15/h3-6,10-11,14,16-17,24H,7-9,22H2,1-2H3,(H2,23,27)(H,25,28)(H,26,29)(H,30,31)/t14-,16-,17-/m0/s1 |
| SMILES | CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H29N5O5/c1-11(2)7-14(22)19(28)25-16(9-18(23)27)20(29)26-17(21(30)31)8-12-10-24-15-6-4-3-5-13(12)15/h3-6,10-11,14,16-17,24H,7-9,22H2,1-2H3,(H2,23,27)(H,25,28)(H,26,29)(H,30,31)/t14-,16-,17-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:11]([CH3:2])[CH2:7][C@@H:14]([C:19](=[N:25][C@@H:16]([CH2:9][C:18](=[NH:23])[OH:27])[C:20](=[N:26][C@@H:17]([CH2:8][C:12]1=[CH:10][NH:24][C:15]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:13]12)[C:21](=[O:30])[OH:31])[OH:29])[OH:28])[NH2:22] |
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