2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
C195H167F12N21O30 — CID 159997112
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)N2CCC(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)CC2)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cn2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)nc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cn3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(C(=O)CC(C)c4ccccc4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/3C40H32F3N5O6.C39H38N4O6.C36H33F3N2O6/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)38-46-37(47-54-38)28-9-5-25(6-10-28)22-48(23-36(50)51)39(52)34-18-16-31(21-44-34)45-35(49)19-30-15-17-32(53-2)20-33(30)40(41,42)43;1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)38-46-37(47-54-38)28-9-5-25(6-10-28)22-48(23-36(50)51)39(52)31-16-18-34(44-21-31)45-35(49)19-30-15-17-32(53-2)20-33(30)40(41,42)43;1-24-3-5-25(6-4-24)26-7-9-27(10-8-26)38-46-37(47-54-38)30-13-17-32(44-21-30)22-48(23-36(50)51)39(52)28-11-15-31(16-12-28)45-35(49)19-29-14-18-33(53-2)20-34(29)40(41,42)43;1-26-3-9-29(10-4-26)30-13-15-32(16-14-30)38-40-37(41-49-38)31-11-5-28(6-12-31)24-43(25-36(45)46)39(47)33-19-21-42(22-20-33)35(44)23-27-7-17-34(48-2)18-8-27;1-23(25-6-4-3-5-7-25)18-32(42)26-10-8-24(9-11-26)21-41(22-34(44)45)35(46)27-12-15-29(16-13-27)40-33(43)19-28-14-17-30(47-2)20-31(28)36(37,38)39/h3-18,20-21H,19,22-23H2,1-2H3,(H,45,49)(H,50,51);3-18,20-21H,19,22-23H2,1-2H3,(H,50,51)(H,44,45,49);3-18,20-21H,19,22-23H2,1-2H3,(H,45,49)(H,50,51);3-18,33H,19-25H2,1-2H3,(H,45,46);3-17,20,23H,18-19,21-22H2,1-2H3,(H,40,43)(H,44,45)
InChIKeyOHRHZWKFBHDOGO-UHFFFAOYSA-N
MW3512.57 g/mol
LogP36.41
Rot. Bonds60
About 2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 159997112) has the molecular formula C195H167F12N21O30 and a molecular weight of 3512.57 g/mol. Its IUPAC name is 2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid |
|---|---|
| PubChem CID | 159997112 |
| Molecular Formula | C195H167F12N21O30 |
| Molecular Weight | 3512.57 g/mol |
| Exact Mass | 3510.20 |
| IUPAC Name | 2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid |
| SMILES | COc1ccc(CC(=O)N2CCC(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)CC2)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cn2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)nc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cn3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(C(=O)CC(C)c4ccccc4)cc3)cc2)c(C(F)(F)F)c1 |
| InChI | InChI=1S/3C40H32F3N5O6.C39H38N4O6.C36H33F3N2O6/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)38-46-37(47-54-38)28-9-5-25(6-10-28)22-48(23-36(50)51)39(52)34-18-16-31(21-44-34)45-35(49)19-30-15-17-32(53-2)20-33(30)40(41,42)43;1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)38-46-37(47-54-38)28-9-5-25(6-10-28)22-48(23-36(50)51)39(52)31-16-18-34(44-21-31)45-35(49)19-30-15-17-32(53-2)20-33(30)40(41,42)43;1-24-3-5-25(6-4-24)26-7-9-27(10-8-26)38-46-37(47-54-38)30-13-17-32(44-21-30)22-48(23-36(50)51)39(52)28-11-15-31(16-12-28)45-35(49)19-29-14-18-33(53-2)20-34(29)40(41,42)43;1-26-3-9-29(10-4-26)30-13-15-32(16-14-30)38-40-37(41-49-38)31-11-5-28(6-12-31)24-43(25-36(45)46)39(47)33-19-21-42(22-20-33)35(44)23-27-7-17-34(48-2)18-8-27;1-23(25-6-4-3-5-7-25)18-32(42)26-10-8-24(9-11-26)21-41(22-34(44)45)35(46)27-12-15-29(16-13-27)40-33(43)19-28-14-17-30(47-2)20-31(28)36(37,38)39/h3-18,20-21H,19,22-23H2,1-2H3,(H,45,49)(H,50,51);3-18,20-21H,19,22-23H2,1-2H3,(H,50,51)(H,44,45,49);3-18,20-21H,19,22-23H2,1-2H3,(H,45,49)(H,50,51);3-18,33H,19-25H2,1-2H3,(H,45,46);3-17,20,23H,18-19,21-22H2,1-2H3,(H,40,43)(H,44,45) |
| InChIKey | OHRHZWKFBHDOGO-UHFFFAOYSA-N |
| XLogP | 36.41 |
| TPSA | 682.33 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 60 |
| Heavy Atoms | 258 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3512.57 |
| LogP ≤ 5 | 36.41 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 36 |
Frequently Asked Questions
What is the IUPAC name of 2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 159997112) is 2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)N2CCC(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)CC2)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cn2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)nc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cn3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(C(=O)CC(C)c4ccccc4)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The InChIKey is OHRHZWKFBHDOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C40H32F3N5O6.C39H38N4O6.C36H33F3N2O6/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)38-46-37(47-54-38)28-9-5-25(6-10-28)22-48(23-36(50)51)39(52)34-18-16-31(21-44-34)45-35(49)19-30-15-17-32(53-2)20-33(30)40(41,42)43;1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)38-46-37(47-54-38)28-9-5-25(6-10-28)22-48(23-36(50)51)39(52)31-16-18-34(44-21-31)45-35(49)19-30-15-17-32(53-2)20-33(30)40(41,42)43;1-24-3-5-25(6-4-24)26-7-9-27(10-8-26)38-46-37(47-54-38)30-13-17-32(44-21-30)22-48(23-36(50)51)39(52)28-11-15-31(16-12-28)45-35(49)19-29-14-18-33(53-2)20-34(29)40(41,42)43;1-26-3-9-29(10-4-26)30-13-15-32(16-14-30)38-40-37(41-49-38)31-11-5-28(6-12-31)24-43(25-36(45)46)39(47)33-19-21-42(22-20-33)35(44)23-27-7-17-34(48-2)18-8-27;1-23(25-6-4-3-5-7-25)18-32(42)26-10-8-24(9-11-26)21-41(22-34(44)45)35(46)27-12-15-29(16-13-27)40-33(43)19-28-14-17-30(47-2)20-31(28)36(37,38)39/h3-18,20-21H,19,22-23H2,1-2H3,(H,45,49)(H,50,51);3-18,20-21H,19,22-23H2,1-2H3,(H,50,51)(H,44,45,49);3-18,20-21H,19,22-23H2,1-2H3,(H,45,49)(H,50,51);3-18,33H,19-25H2,1-2H3,(H,45,46);3-17,20,23H,18-19,21-22H2,1-2H3,(H,40,43)(H,44,45).
What are the key properties of 2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 3512.57 g/mol, XLogP of 36.41, 60 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-phenylbutanoyl)phenyl]methyl]amino]acetic acid;2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-3-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 159997112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159997112 — identifiers, structure, computed properties (public domain)
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