HAZ
Summary
| Name: | 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID |
| Formula: | C24 H33 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 459.535 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-{[4-({[(1aR,3aR,4S,7aS,7bS)-1a,7a-dimethyl-4-oxidodecahydrooxireno[f]quinolin-4-yl]acetyl}amino)phenyl]amino}-5-oxopentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCCC(=O)Nc1ccc(cc1)NC(=O)C[N+]2([O-])C3C(CCC2)(C4OC4(CC3)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@]12CC[C@@H]3[C@](C)(CCC[N@+]3([O-])CC(=O)Nc4ccc(NC(=O)CCCC(O)=O)cc4)[C@@H]1O2 |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[C](C)(CCC[N+]3([O-])CC(=O)Nc4ccc(NC(=O)CCCC(O)=O)cc4)[CH]1O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CCC[N@@+]([C@@H]1CCC3([C@H]2O3)C)(CC(=O)Nc4ccc(cc4)NC(=O)CCCC(=O)O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC[N+](C1CCC3(C2O3)C)(CC(=O)Nc4ccc(cc4)NC(=O)CCCC(=O)O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1 |
| InChIKey | InChI | 1.03 | VFIZFTGABDUGCF-UPVHCHBVSA-N |
