7U4
Summary
| Name: | 6-[2-({cyclopropyl[4-(pyridin-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid |
| Formula: | C28 H30 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 458.549 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[2-({cyclopropyl[4-(pyridin-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid |
| OpenEye OEToolkits | 2.0.6 | 6-[2-[[cyclopropyl-(4-pyridin-3-ylphenyl)carbonyl-amino]methyl]phenoxy]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n4cccc(c1ccc(cc1)C(N(Cc2ccccc2OCCCCCC(O)=O)C3CC3)=O)c4 |
| InChI | InChI | 1.03 | InChI=1S/C28H30N2O4/c31-27(32)10-2-1-5-18-34-26-9-4-3-7-24(26)20-30(25-15-16-25)28(33)22-13-11-21(12-14-22)23-8-6-17-29-19-23/h3-4,6-9,11-14,17,19,25H,1-2,5,10,15-16,18,20H2,(H,31,32) |
| InChIKey | InChI | 1.03 | LNCQVUMJUZJEIR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4)OCCCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4)OCCCCCC(=O)O |
