UKS
Summary
| Name: | [(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid |
| Formula: | C20 H27 B N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 398.264 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid |
| OpenEye OEToolkits | 2.0.7 | [(1~{R})-4-phenyl-1-[[(2~{R})-2-(pyrazin-2-ylcarbonylamino)pentanoyl]amino]butyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CCC)(NC(c1cnccn1)=O)C(=O)NC(B(O)O)CCCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C20H27BN4O4/c1-2-7-16(24-20(27)17-14-22-12-13-23-17)19(26)25-18(21(28)29)11-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14,16,18,28-29H,2,6-7,10-11H2,1H3,(H,24,27)(H,25,26)/t16-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | KSQVGVMZECCPAT-AEFFLSMTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCCc2ccccc2)B(O)O |
| SMILES | CACTVS | 3.385 | CCC[CH](NC(=O)c1cnccn1)C(=O)N[CH](CCCc2ccccc2)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B([C@H](CCCc1ccccc1)NC(=O)[C@@H](CCC)NC(=O)c2cnccn2)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B(C(CCCc1ccccc1)NC(=O)C(CCC)NC(=O)c2cnccn2)(O)O |
