2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C74H64F6N10O12 — CID 158123292

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 158123292) has the molecular formula C74H64F6N10O12 and a molecular weight of 1399.37 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 158123292
• Molecular Formula: C74H64F6N10O12
• Molecular Weight: 1399.37 g/mol
• Exact Mass: 1398.46
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc6c(c5)CCNC6)n4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5cccc6c5CCNC6)n4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/2C37H32F3N5O6/c1-50-30-13-10-26(31(18-30)37(38,39)40)17-32(46)42-29-11-8-24(9-12-29)36(49)45(21-33(47)48)20-22-2-4-23(5-3-22)34-43-35(51-44-34)27-6-7-28-19-41-15-14-25(28)16-27;1-50-28-14-11-25(31(18-28)37(38,39)40)17-32(46)42-27-12-9-24(10-13-27)36(49)45(21-33(47)48)20-22-5-7-23(8-6-22)34-43-35(51-44-34)30-4-2-3-26-19-41-16-15-29(26)30/h2-13,16,18,41H,14-15,17,19-21H2,1H3,(H,42,46)(H,47,48);2-14,18,41H,15-17,19-21H2,1H3,(H,42,46)(H,47,48)
• InChIKey: FRVYYLDVVKEHBX-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 293.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1399.37
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 158123292) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc6c(c5)CCNC6)n4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5cccc6c5CCNC6)n4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is FRVYYLDVVKEHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H32F3N5O6/c1-50-30-13-10-26(31(18-30)37(38,39)40)17-32(46)42-29-11-8-24(9-12-29)36(49)45(21-33(47)48)20-22-2-4-23(5-3-22)34-43-35(51-44-34)27-6-7-28-19-41-15-14-25(28)16-27;1-50-28-14-11-25(31(18-28)37(38,39)40)17-32(46)42-27-12-9-24(10-13-27)36(49)45(21-33(47)48)20-22-5-7-23(8-6-22)34-43-35(51-44-34)30-4-2-3-26-19-41-16-15-29(26)30/h2-13,16,18,41H,14-15,17,19-21H2,1H3,(H,42,46)(H,47,48);2-14,18,41H,15-17,19-21H2,1H3,(H,42,46)(H,47,48).

What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 1399.37 g/mol, XLogP of 11.97, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 158123292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).