32B
Summary
| Name: | 2-(3-chlorophenoxy)-3-methoxy-4-{(1R)-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]propyl}benzoic acid |
| Formula: | C27 H30 Cl N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 527.997 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(3-chlorophenoxy)-3-methoxy-4-{(1R)-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]propyl}benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 2-(3-chloranylphenoxy)-3-methoxy-4-[(1R)-1-[(3S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]propyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c2ccc(c(OC)c2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC |
| InChI | InChI | 1.03 | InChI=1S/C27H30ClN3O6/c1-4-22(30-12-6-8-18(15-30)31-14-16(2)25(32)29-27(31)35)20-10-11-21(26(33)34)24(23(20)36-3)37-19-9-5-7-17(28)13-19/h5,7,9-11,13-14,18,22H,4,6,8,12,15H2,1-3H3,(H,33,34)(H,29,32,35)/t18-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | LWVFVEIAPUMILP-PGRDOPGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3OC |
| SMILES | CACTVS | 3.385 | CC[CH](N1CCC[CH](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](c1ccc(c(c1OC)Oc2cccc(c2)Cl)C(=O)O)N3CCC[C@@H](C3)N4C=C(C(=O)NC4=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(c1ccc(c(c1OC)Oc2cccc(c2)Cl)C(=O)O)N3CCCC(C3)N4C=C(C(=O)NC4=O)C |
