52E
Summary
| Name: | 4-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3,4-dideoxy-5-O-(isoquinolin-3-ylcarbamoyl)-D-erythro-pentitol |
| Formula: | C24 H26 Cl F N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 504.938 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3,4-dideoxy-5-O-(isoquinolin-3-ylcarbamoyl)-D-erythro-pentitol |
| OpenEye OEToolkits | 1.9.2 | [(2S,4R)-2-[(2-chloranyl-3-fluoranyl-phenyl)methylcarbamoyl-methyl-amino]-4,5-bis(oxidanyl)pentyl] N-isoquinolin-3-ylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C(N(C(CC(CO)O)COC(Nc1ncc2c(c1)cccc2)=O)C)=O)Cc3c(c(ccc3)F)Cl |
| InChI | InChI | 1.03 | InChI=1S/C24H26ClFN4O5/c1-30(23(33)28-12-17-7-4-8-20(26)22(17)25)18(10-19(32)13-31)14-35-24(34)29-21-9-15-5-2-3-6-16(15)11-27-21/h2-9,11,18-19,31-32H,10,12-14H2,1H3,(H,28,33)(H,27,29,34)/t18-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | HLEXQOJKMXKUKE-RBUKOAKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN([C@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](O)CO)C(=O)NCc3cccc(F)c3Cl |
| SMILES | CACTVS | 3.385 | CN([CH](COC(=O)Nc1cc2ccccc2cn1)C[CH](O)CO)C(=O)NCc3cccc(F)c3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN([C@@H](C[C@H](CO)O)COC(=O)Nc1cc2ccccc2cn1)C(=O)NCc3cccc(c3Cl)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN(C(CC(CO)O)COC(=O)Nc1cc2ccccc2cn1)C(=O)NCc3cccc(c3Cl)F |
