5PH
Summary
| Name: | 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-PENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID |
| Formula: | C24 H28 N2 O9 S |
| Formal charge: | 0 |
| Formula weight: | 520.552 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-{[(5S)-6-{[(1S)-1-(carboxymethyl)-2-oxopropyl]amino}-6-oxo-5-phenylhexyl]sulfamoyl}-2-hydroxybenzoic acid |
| OpenEye OEToolkits | 1.5.0 | 2-hydroxy-5-[[(5S)-6-[[(3S)-1-hydroxy-1,4-dioxo-pentan-3-yl]amino]-6-oxo-5-phenyl-hexyl]sulfamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1cc(ccc1O)S(=O)(=O)NCCCCC(c2ccccc2)C(=O)NC(C(=O)C)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCCN[S](=O)(=O)c1ccc(O)c(c1)C(O)=O)c2ccccc2 |
| SMILES | CACTVS | 3.341 | CC(=O)[CH](CC(O)=O)NC(=O)[CH](CCCCN[S](=O)(=O)c1ccc(O)c(c1)C(O)=O)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O)c2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)C(CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O)c2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C24H28N2O9S/c1-15(27)20(14-22(29)30)26-23(31)18(16-7-3-2-4-8-16)9-5-6-12-25-36(34,35)17-10-11-21(28)19(13-17)24(32)33/h2-4,7-8,10-11,13,18,20,25,28H,5-6,9,12,14H2,1H3,(H,26,31)(H,29,30)(H,32,33)/t18-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | PBZHVFMSQSBSIF-ICSRJNTNSA-N |
