| Properties | Image |
|---|
| MNX_ID | MNXM1121431 |
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| reference | chebi:158819 |
| formula | C22H31N5O5 |
| global charge | 0 |
| mol weight | 445.52 |
| InChIKey | PBWMCUAFLPMYPF-ZQINRCPSSA-N |
| InChI | InChI=1S/C22H31N5O5/c1-3-12(2)19(24)21(30)27-17(10-13-11-25-15-7-5-4-6-14(13)15)20(29)26-16(22(31)32)8-9-18(23)28/h4-7,11-12,16-17,19,25H,3,8-10,24H2,1-2H3,(H2,23,28)(H,26,29)(H,27,30)(H,31,32)/t12-,16-,17-,19-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H31N5O5/c1-3-12(2)19(24)21(30)27-17(10-13-11-25-15-7-5-4-6-14(13)15)20(29)26-16(22(31)32)8-9-18(23)28/h4-7,11-12,16-17,19,25H,3,8-10,24H2,1-2H3,(H2,23,28)(H,26,29)(H,27,30)(H,31,32)/t12-,16-,17-,19-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][C@H:12]([CH3:2])[C@@H:19]([C:21](=[N:27][C@@H:17]([CH2:10][C:13]1=[CH:11][NH:25][C:15]2=[CH:7][CH:5]=[CH:4][CH:6]=[C:14]12)[C:20](=[N:26][C@@H:16]([CH2:8][CH2:9][C:18](=[NH:23])[OH:28])[C:22](=[O:31])[OH:32])[OH:29])[OH:30])[NH2:24] |
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