0YB
Summary
| Name: | 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid |
| Formula: | C29 H34 Br N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 584.501 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-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-bromanylphenoxy)-4-[(1R)-3,3-dimethyl-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(Br)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C29H34BrN3O5/c1-18-16-33(28(37)31-26(18)34)21-8-6-12-32(17-21)24(15-29(2,3)4)19-10-11-23(27(35)36)25(13-19)38-22-9-5-7-20(30)14-22/h5,7,9-11,13-14,16,21,24H,6,8,12,15,17H2,1-4H3,(H,35,36)(H,31,34,37)/t21-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | SXYGLXXKMZTVNB-XUZZJYLKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=CN([C@H]2CCCN(C2)[C@H](CC(C)(C)C)c3ccc(C(O)=O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O |
| SMILES | CACTVS | 3.370 | CC1=CN([CH]2CCCN(C2)[CH](CC(C)(C)C)c3ccc(C(O)=O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)[C@H](CC(C)(C)C)c3ccc(c(c3)Oc4cccc(c4)Br)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CCCN(C2)C(CC(C)(C)C)c3ccc(c(c3)Oc4cccc(c4)Br)C(=O)O |
