| Properties | Image |
|---|
| MNX_ID | MNXM1125142 |
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| reference | chebi:162552 |
| formula | C22H31N5O5 |
| global charge | 0 |
| mol weight | 445.52 |
| InChIKey | YMCPEHDGTRUOHO-SXNHZJKMSA-N |
| InChI | InChI=1S/C22H31N5O5/c1-3-12(2)19(22(31)32)27-21(30)17(26-20(29)15(23)8-9-18(24)28)10-13-11-25-16-7-5-4-6-14(13)16/h4-7,11-12,15,17,19,25H,3,8-10,23H2,1-2H3,(H2,24,28)(H,26,29)(H,27,30)(H,31,32)/t12-,15-,17-,19-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H31N5O5/c1-3-12(2)19(22(31)32)27-21(30)17(26-20(29)15(23)8-9-18(24)28)10-13-11-25-16-7-5-4-6-14(13)16/h4-7,11-12,15,17,19,25H,3,8-10,23H2,1-2H3,(H2,24,28)(H,26,29)(H,27,30)(H,31,32)/t12-,15-,17-,19-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][C@H:12]([CH3:2])[C@@H:19]([C:22](=[O:31])[OH:32])[N:27]=[C:21]([C@H:17]([CH2:10][C:13]1=[CH:11][NH:25][C:16]2=[CH:7][CH:5]=[CH:4][CH:6]=[C:14]12)[N:26]=[C:20]([C@H:15]([CH2:8][CH2:9][C:18](=[NH:24])[OH:28])[NH2:23])[OH:29])[OH:30] |
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