VK4
Summary
| Name: | (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid |
| Formula: | C30 H36 Cl2 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 575.523 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-6-[[2,5-bis(chloranyl)-3-[(2~{R},4~{R})-1-cyclopentylcarbonyl-2-methyl-piperidin-4-yl]oxy-phenyl]amino]-6-oxidanylidene-4-phenyl-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(cc(Cl)cc(c1Cl)OC2CC(N(CC2)C(C3CCCC3)=O)C)NC(=O)CC(c4ccccc4)CCC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C30H36Cl2N2O5/c1-19-15-24(13-14-34(19)30(38)21-9-5-6-10-21)39-26-18-23(31)17-25(29(26)32)33-27(35)16-22(11-12-28(36)37)20-7-3-2-4-8-20/h2-4,7-8,17-19,21-22,24H,5-6,9-16H2,1H3,(H,33,35)(H,36,37)/t19-,22-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | NWXXXIQTJWEGQR-ZFJSRUIDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[C@@H](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC(=O)C[C@@H](CCC(O)=O)c4ccccc4)c3Cl |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC(=O)C[CH](CCC(O)=O)c4ccccc4)c3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@@H](CCN1C(=O)C2CCCC2)Oc3cc(cc(c3Cl)NC(=O)C[C@@H](CCC(=O)O)c4ccccc4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(CCN1C(=O)C2CCCC2)Oc3cc(cc(c3Cl)NC(=O)CC(CCC(=O)O)c4ccccc4)Cl |
