5BY
Summary
| Name: | {2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid |
| Formula: | C28 H42 B N5 O9 |
| Formal charge: | 0 |
| Formula weight: | 603.472 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[2-[2-[2-[4-[(E)-4-[[(2S)-1-[[(1R)-1-(dihydroxyboranyl)-3-methyl-butyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-but-1-enyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(NC(Cc1ccccc1)C(NC(CC(C)C)B(O)O)=O)C[C@H]=[C@H]c2cn(CCOCCOCCOCC(O)=O)nn2 |
| InChI | InChI | 1.03 | InChI=1S/C28H42BN5O9/c1-21(2)17-25(29(39)40)31-28(38)24(18-22-7-4-3-5-8-22)30-26(35)10-6-9-23-19-34(33-32-23)11-12-41-13-14-42-15-16-43-20-27(36)37/h3-9,19,21,24-25,39-40H,10-18,20H2,1-2H3,(H,30,35)(H,31,38)(H,36,37)/b9-6+/t24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | GVUUMFJCOIHUSH-QCRXNWCPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C/C=C/c2cn(CCOCCOCCOCC(O)=O)nn2)B(O)O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CC=Cc2cn(CCOCCOCCOCC(O)=O)nn2)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C/C=C/c2cn(nn2)CCOCCOCCOCC(=O)O)(O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CC=Cc2cn(nn2)CCOCCOCCOCC(=O)O)(O)O |
