| Properties | Image |
|---|
| MNX_ID | MNXM1123569 |
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| reference | chebi:160970 |
| formula | C21H29N5O6 |
| global charge | 0 |
| mol weight | 447.492 |
| InChIKey | FIRWLDUOFOULCA-XIRDDKMYSA-N |
| InChI | InChI=1S/C21H29N5O6/c22-8-4-3-7-16(21(31)32)25-20(30)17(26-19(29)14(23)10-18(27)28)9-12-11-24-15-6-2-1-5-13(12)15/h1-2,5-6,11,14,16-17,24H,3-4,7-10,22-23H2,(H,25,30)(H,26,29)(H,27,28)(H,31,32)/t14-,16-,17-/m0/s1 |
| SMILES | NCCCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H29N5O6/c22-8-4-3-7-16(21(31)32)25-20(30)17(26-19(29)14(23)10-18(27)28)9-12-11-24-15-6-2-1-5-13(12)15/h1-2,5-6,11,14,16-17,24H,3-4,7-10,22-23H2,(H,25,30)(H,26,29)(H,27,28)(H,31,32)/t14-,16-,17-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:6]=[C:15]2[C:13](=[CH:5]1)[C:12]([CH2:9][C@@H:17]([C:20](=[N:25][C@@H:16]([CH2:7][CH2:3][CH2:4][CH2:8][NH2:22])[C:21](=[O:31])[OH:32])[OH:30])[N:26]=[C:19]([C@H:14]([CH2:10][C:18](=[O:27])[OH:28])[NH2:23])[OH:29])=[CH:11][NH:24]2 |
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