13Y
Summary
| Name: | 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid |
| Formula: | C28 H32 Cl N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 526.024 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 2-(3-chloranylphenoxy)-4-[(1R)-3-methyl-1-[(3S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]butyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c2ccc(cc2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H32ClN3O5/c1-17(2)12-24(31-11-5-7-21(16-31)32-15-18(3)26(33)30-28(32)36)19-9-10-23(27(34)35)25(13-19)37-22-8-4-6-20(29)14-22/h4,6,8-10,13-15,17,21,24H,5,7,11-12,16H2,1-3H3,(H,34,35)(H,30,33,36)/t21-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | DUMBOKZAFBZKLT-XUZZJYLKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3 |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](N1CCC[CH](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)[C@H](CC(C)C)c3ccc(c(c3)Oc4cccc(c4)Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CCCN(C2)C(CC(C)C)c3ccc(c(c3)Oc4cccc(c4)Cl)C(=O)O |
