RSS
Summary
| Name: | 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID |
| Formula: | C25 H35 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 441.563 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R)-5-methyl-3-{[(10S)-9-oxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,12-(metheno)-1,8-benzodiazacyclotetradecin-10-yl]carbamoyl}hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(C(=O)NC3C(=O)NCCCCCCn2c1ccccc1c(c2)C3)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](CC(O)=O)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23 |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](CC(O)=O)C(=O)N[CH]1Cc2cn(CCCCCCNC1=O)c3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(CC(=O)O)C(=O)NC1Cc2cn(c3c2cccc3)CCCCCCNC1=O |
| InChI | InChI | 1.03 | InChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | AKWKBACKRMYPRV-NQIIRXRSSA-N |
