5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoic acid;methyl 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoate

C93H84F6N8O14 — CID 158748688

About 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoic acid;methyl 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoate

5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoic acid;methyl 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoate (PubChem CID 158748688) has the molecular formula C93H84F6N8O14 and a molecular weight of 1651.72 g/mol. Its IUPAC name is 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoic acid;methyl 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoate.

Molecular Properties

• Compound Name: 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoic acid;methyl 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoate
• PubChem CID: 158748688
• Molecular Formula: C93H84F6N8O14
• Molecular Weight: 1651.72 g/mol
• Exact Mass: 1650.60
• IUPAC Name: 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoic acid;methyl 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoate
• SMILES: COC(=O)C(C)(C)CC(=O)CN(Cc1ccc(-c2noc(-c3ccc(-c4ccc(C)cc4)cc3)n2)cc1)C(=O)c1ccc(NC(=O)Cc2ccc(OC)cc2C(F)(F)F)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)CC(C)(C)C(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C47H43F3N4O7.C46H41F3N4O7/c1-29-6-10-31(11-7-29)32-14-16-34(17-15-32)43-52-42(53-61-43)33-12-8-30(9-13-33)27-54(28-38(55)26-46(2,3)45(58)60-5)44(57)35-18-21-37(22-19-35)51-41(56)24-36-20-23-39(59-4)25-40(36)47(48,49)50;1-28-5-9-30(10-6-28)31-13-15-33(16-14-31)42-51-41(52-60-42)32-11-7-29(8-12-32)26-53(27-37(54)25-45(2,3)44(57)58)43(56)34-17-20-36(21-18-34)50-40(55)23-35-19-22-38(59-4)24-39(35)46(47,48)49/h6-23,25H,24,26-28H2,1-5H3,(H,51,56);5-22,24H,23,25-27H2,1-4H3,(H,50,55)(H,57,58)
• InChIKey: INEREULNSOTQLR-UHFFFAOYSA-N
• XLogP: 18.69
• TPSA: 292.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1651.72
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoic acid;methyl 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoate (CID 158748688) is 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoic acid;methyl 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoate.

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

The canonical SMILES for 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoic acid;methyl 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoate is COC(=O)C(C)(C)CC(=O)CN(Cc1ccc(-c2noc(-c3ccc(-c4ccc(C)cc4)cc3)n2)cc1)C(=O)c1ccc(NC(=O)Cc2ccc(OC)cc2C(F)(F)F)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)CC(C)(C)C(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c(C(F)(F)F)c1.

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

The InChIKey is INEREULNSOTQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43F3N4O7.C46H41F3N4O7/c1-29-6-10-31(11-7-29)32-14-16-34(17-15-32)43-52-42(53-61-43)33-12-8-30(9-13-33)27-54(28-38(55)26-46(2,3)45(58)60-5)44(57)35-18-21-37(22-19-35)51-41(56)24-36-20-23-39(59-4)25-40(36)47(48,49)50;1-28-5-9-30(10-6-28)31-13-15-33(16-14-31)42-51-41(52-60-42)32-11-7-29(8-12-32)26-53(27-37(54)25-45(2,3)44(57)58)43(56)34-17-20-36(21-18-34)50-40(55)23-35-19-22-38(59-4)24-39(35)46(47,48)49/h6-23,25H,24,26-28H2,1-5H3,(H,51,56);5-22,24H,23,25-27H2,1-4H3,(H,50,55)(H,57,58).

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

5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoic acid;methyl 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoate has a molecular weight of 1651.72 g/mol, XLogP of 18.69, 30 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoic acid;methyl 5-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2,2-dimethyl-4-oxopentanoate is sourced from PubChem (CID 158748688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).