BO9
Summary
| Name: | N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-BUTOXYCARBONYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY)CARBONYL-L-LYSINAMIDE |
| Synonyms: | BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA |
| Formula: | C26 H41 B N4 O10 |
| Formal charge: | 0 |
| Formula weight: | 580.436 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(tert-butoxycarbonyl)-L-gamma-glutamyl-N~6~-[(benzyloxy)carbonyl]-N-[(1S)-1-(dihydroxyboranyl)ethyl]-L-lysinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-5-[[(2S)-1-[[(1S)-1-(dihydroxyboranyl)ethyl]amino]-1-oxo-6-phenylmethoxycarbonylamino-hexan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC(C)(C)C)NC(C(=O)O)CCC(=O)NC(C(=O)NC(B(O)O)C)CCCCNC(=O)OCc1ccccc1 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(O)=O)B(O)O |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)[CH](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[CH](NC(=O)OC(C)(C)C)C(O)=O)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B([C@@H](C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | B(C(C)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CCC(C(=O)O)NC(=O)OC(C)(C)C)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H41BN4O10/c1-17(27(38)39)29-22(33)19(12-8-9-15-28-24(36)40-16-18-10-6-5-7-11-18)30-21(32)14-13-20(23(34)35)31-25(37)41-26(2,3)4/h5-7,10-11,17,19-20,38-39H,8-9,12-16H2,1-4H3,(H,28,36)(H,29,33)(H,30,32)(H,31,37)(H,34,35)/t17-,19+,20+/m1/s1 |
| InChIKey | InChI | 1.03 | OTTYWVUOPWENAJ-HOJAQTOUSA-N |
