| Properties | Image |
|---|
| MNX_ID | MNXM1120688 |
 |
| reference | chebi:158069 |
| formula | C21H30N6O5 |
| global charge | 0 |
| mol weight | 446.508 |
| InChIKey | RNVUQLOKVIPNEM-BZSNNMDCSA-N |
| InChI | InChI=1S/C21H30N6O5/c22-8-2-1-3-17(21(31)32)26-20(30)18(9-13-4-6-15(28)7-5-13)27-19(29)16(23)10-14-11-24-12-25-14/h4-7,11-12,16-18,28H,1-3,8-10,22-23H2,(H,24,25)(H,26,30)(H,27,29)(H,31,32)/t16-,17-,18-/m0/s1 |
| SMILES | NCCCC[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/C21H30N6O5/c22-8-2-1-3-17(21(31)32)26-20(30)18(9-13-4-6-15(28)7-5-13)27-19(29)16(23)10-14-11-24-12-25-14/h4-7,11-12,16-18,28H,1-3,8-10,22-23H2,(H,24,25)(H,26,30)(H,27,29)(H,31,32)/t16-,17-,18-/m0/s1 |
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| SMILES (mnx) | [CH2:1]([CH2:2][CH2:8][NH2:22])[CH2:3][C@@H:17]([C:21](=[O:31])[OH:32])[N:26]=[C:20]([C@H:18]([CH2:9][C:13]1=[CH:5][CH:7]=[C:15]([OH:28])[CH:6]=[CH:4]1)[N:27]=[C:19]([C@H:16]([CH2:10][C:14]1=[CH:11][N:24]=[CH:12][NH:25]1)[NH2:23])[OH:29])[OH:30] |
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