UN5
Summary
| Name: | {3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-PROPIONYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}-SULFAMIC ACID |
| Formula: | C20 H24 N4 O8 S2 |
| Formal charge: | 0 |
| Formula weight: | 512.557 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}phenyl)sulfamic acid |
| OpenEye OEToolkits | 1.5.0 | [(3S)-3-(methylcarbamoyl)-2-[3-[3-(sulfoamino)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)Nc1cccc(c1)CCC(=O)N3C(C(=O)NC)Cc2c(cc(cc2)NS(=O)(=O)O)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(N[S](O)(=O)=O)c3 |
| SMILES | CACTVS | 3.341 | CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(N[S](O)(=O)=O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)CCc3cccc(c3)NS(=O)(=O)O)NS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CNC(=O)C1Cc2ccc(cc2CN1C(=O)CCc3cccc(c3)NS(=O)(=O)O)NS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H24N4O8S2/c1-21-20(26)18-11-14-6-7-17(23-34(30,31)32)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(9-13)22-33(27,28)29/h2-4,6-7,9-10,18,22-23H,5,8,11-12H2,1H3,(H,21,26)(H,27,28,29)(H,30,31,32)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | VXWOHWHCMDFHJS-SFHVURJKSA-N |
