KV3
Summary
| Name: | (1~{S},3~{R})-3-[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-bis(oxidanylidene)-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]cyclohexane-1-carboxylic acid |
| Formula: | C31 H39 Cl N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 571.104 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},3~{R})-3-[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-bis(oxidanylidene)-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H39ClN2O6/c1-31(2,3)19-34-25-13-12-21(32)17-24(25)29(23-10-5-6-11-26(23)39-4)40-15-14-33(27(35)18-28(34)36)22-9-7-8-20(16-22)30(37)38/h5-6,10-13,17,20,22,29H,7-9,14-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,29+/m0/s1 |
| InChIKey | InChI | 1.06 | CJHFRTFWDPUFCC-APLXEUBXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccccc1[C@H]2OCCN([C@@H]3CCC[C@@H](C3)C(O)=O)C(=O)CC(=O)N(CC(C)(C)C)c4ccc(Cl)cc24 |
| SMILES | CACTVS | 3.385 | COc1ccccc1[CH]2OCCN([CH]3CCC[CH](C3)C(O)=O)C(=O)CC(=O)N(CC(C)(C)C)c4ccc(Cl)cc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)CN1c2ccc(cc2[C@H](OCCN(C(=O)CC1=O)[C@@H]3CCC[C@@H](C3)C(=O)O)c4ccccc4OC)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)CN1c2ccc(cc2C(OCCN(C(=O)CC1=O)C3CCCC(C3)C(=O)O)c4ccccc4OC)Cl |
