7U1
Summary
| Name: | 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(cyclopropyl)amino]methyl}phenoxy)hexanoic acid |
| Formula: | C29 H31 N O4 |
| Formal charge: | 0 |
| Formula weight: | 457.561 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(cyclopropyl)amino]methyl}phenoxy)hexanoic acid |
| OpenEye OEToolkits | 2.0.6 | 6-[2-[[cyclopropyl-(4-phenylphenyl)carbonyl-amino]methyl]phenoxy]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cccc(c1CN(C2CC2)C(c3ccc(cc3)c4ccccc4)=O)OCCCCCC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H31NO4/c31-28(32)13-5-2-8-20-34-27-12-7-6-11-25(27)21-30(26-18-19-26)29(33)24-16-14-23(15-17-24)22-9-3-1-4-10-22/h1,3-4,6-7,9-12,14-17,26H,2,5,8,13,18-21H2,(H,31,32) |
| InChIKey | InChI | 1.03 | XWRSFMVWMRKGCC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4ccccc4 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C4CC4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C4CC4 |
