5BG
Summary
| Name: | {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid |
| Formula: | C42 H54 N2 O10 |
| Formal charge: | 0 |
| Formula weight: | 746.886 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[3-[(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonylamino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1c(OC)c(OC)cc(c1)C(C2CCCCC2)C(N3CCCCC3C(=O)NC(CCc4ccc(OC)c(c4)OC)c5cccc(c5)OCC(=O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C42H54N2O10/c1-49-34-20-18-27(22-35(34)50-2)17-19-32(29-14-11-15-31(23-29)54-26-38(45)46)43-41(47)33-16-9-10-21-44(33)42(48)39(28-12-7-6-8-13-28)30-24-36(51-3)40(53-5)37(25-30)52-4/h11,14-15,18,20,22-25,28,32-33,39H,6-10,12-13,16-17,19,21,26H2,1-5H3,(H,43,47)(H,45,46)/t32-,33+,39+/m1/s1 |
| InChIKey | InChI | 1.03 | HVSNNDISDMAIJE-XEAFTEEUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC[CH](NC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)NC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)OC)C5CCCCC5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)NC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC)C5CCCCC5 |
