| Properties | Image |
|---|
| MNX_ID | MNXM1120685 |
 |
| reference | chebi:158066 |
| formula | C21H29N5O5 |
| global charge | 0 |
| mol weight | 431.493 |
| InChIKey | DAKSMIWQZPHRIB-BZSNNMDCSA-N |
| InChI | InChI=1S/C21H29N5O5/c1-12(2)7-18(21(30)31)26-20(29)17(8-13-3-5-15(27)6-4-13)25-19(28)16(22)9-14-10-23-11-24-14/h3-6,10-12,16-18,27H,7-9,22H2,1-2H3,(H,23,24)(H,25,28)(H,26,29)(H,30,31)/t16-,17-,18-/m0/s1 |
| SMILES | CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H29N5O5/c1-12(2)7-18(21(30)31)26-20(29)17(8-13-3-5-15(27)6-4-13)25-19(28)16(22)9-14-10-23-11-24-14/h3-6,10-12,16-18,27H,7-9,22H2,1-2H3,(H,23,24)(H,25,28)(H,26,29)(H,30,31)/t16-,17-,18-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:12]([CH3:2])[CH2:7][C@@H:18]([C:21](=[O:30])[OH:31])[N:26]=[C:20]([C@H:17]([CH2:8][C:13]1=[CH:4][CH:6]=[C:15]([OH:27])[CH:5]=[CH:3]1)[N:25]=[C:19]([C@H:16]([CH2:9][C:14]1=[CH:10][N:23]=[CH:11][NH:24]1)[NH2:22])[OH:28])[OH:29] |
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