T16
Summary
| Name: | BOROLOG2 |
| Formula: | C23 H32 B Br2 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 617.136 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(5-oxopentanoyl)-L-phenylalanyl-N-[(1R)-4,4-dibromo-1-(dihydroxyboranyl)butyl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | [(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]butyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(B(O)O)CCC(Br)Br)C2N(C(=O)C(NC(=O)CCCC=O)Cc1ccccc1)CCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OB(O)[C@H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)CCCC=O |
| SMILES | CACTVS | 3.341 | OB(O)[CH](CCC(Br)Br)NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)NC(=O)CCCC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B([C@H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)CCCC=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | B(C(CCC(Br)Br)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)CCCC=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H32BBr2N3O6/c25-20(26)12-11-19(24(34)35)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-35H,4-6,9-13,15H2,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | UBBUVYGQLRDKJX-FHWLQOOXSA-N |
