2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid

C111H92F9N15O19 — CID 157160785

IUPAC2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(C(=O)N(C)Cc5ccc(C)cc5)no4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5cccc6[nH]ccc56)n4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5cccc6c5ccn6C)n4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C38H34F3N5O7.C37H30F3N5O6.C36H28F3N5O6/c1-23-4-6-24(7-5-23)20-45(2)37(51)34-43-35(53-44-34)26-10-8-25(9-11-26)21-46(22-33(48)49)36(50)27-12-15-29(16-13-27)42-32(47)18-28-14-17-30(52-3)19-31(28)38(39,40)41;1-44-17-16-28-29(4-3-5-31(28)44)35-42-34(43-51-35)23-8-6-22(7-9-23)20-45(21-33(47)48)36(49)24-10-13-26(14-11-24)41-32(46)18-25-12-15-27(50-2)19-30(25)37(38,39)40;1-49-26-14-11-24(29(18-26)36(37,38)39)17-31(45)41-25-12-9-23(10-13-25)35(48)44(20-32(46)47)19-21-5-7-22(8-6-21)33-42-34(50-43-33)28-3-2-4-30-27(28)15-16-40-30/h4-17,19H,18,20-22H2,1-3H3,(H,42,47)(H,48,49);3-17,19H,18,20-21H2,1-2H3,(H,41,46)(H,47,48);2-16,18,40H,17,19-20H2,1H3,(H,41,45)(H,46,47)
InChIKeyAMIRQWXSGABFHD-UHFFFAOYSA-N
MW2111.02 g/mol
LogP19.90
Rot. Bonds35

About 2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid

2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid (PubChem CID 157160785) has the molecular formula C111H92F9N15O19 and a molecular weight of 2111.02 g/mol. Its IUPAC name is 2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid
PubChem CID157160785
Molecular FormulaC111H92F9N15O19
Molecular Weight2111.02 g/mol
Exact Mass2109.66
IUPAC Name2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(C(=O)N(C)Cc5ccc(C)cc5)no4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5cccc6[nH]ccc56)n4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5cccc6c5ccn6C)n4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C38H34F3N5O7.C37H30F3N5O6.C36H28F3N5O6/c1-23-4-6-24(7-5-23)20-45(2)37(51)34-43-35(53-44-34)26-10-8-25(9-11-26)21-46(22-33(48)49)36(50)27-12-15-29(16-13-27)42-32(47)18-28-14-17-30(52-3)19-31(28)38(39,40)41;1-44-17-16-28-29(4-3-5-31(28)44)35-42-34(43-51-35)23-8-6-22(7-9-23)20-45(21-33(47)48)36(49)24-10-13-26(14-11-24)41-32(46)18-25-12-15-27(50-2)19-30(25)37(38,39)40;1-49-26-14-11-24(29(18-26)36(37,38)39)17-31(45)41-25-12-9-23(10-13-25)35(48)44(20-32(46)47)19-21-5-7-22(8-6-21)33-42-34(50-43-33)28-3-2-4-30-27(28)15-16-40-30/h4-17,19H,18,20-22H2,1-3H3,(H,42,47)(H,48,49);3-17,19H,18,20-21H2,1-2H3,(H,41,46)(H,47,48);2-16,18,40H,17,19-20H2,1H3,(H,41,45)(H,46,47)
InChIKeyAMIRQWXSGABFHD-UHFFFAOYSA-N
XLogP19.90
TPSA445.61 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms154
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002111.02
LogP ≤ 519.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid (CID 157160785) is 2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(C(=O)N(C)Cc5ccc(C)cc5)no4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5cccc6[nH]ccc56)n4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5cccc6c5ccn6C)n4)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid?
The InChIKey is AMIRQWXSGABFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F3N5O7.C37H30F3N5O6.C36H28F3N5O6/c1-23-4-6-24(7-5-23)20-45(2)37(51)34-43-35(53-44-34)26-10-8-25(9-11-26)21-46(22-33(48)49)36(50)27-12-15-29(16-13-27)42-32(47)18-28-14-17-30(52-3)19-31(28)38(39,40)41;1-44-17-16-28-29(4-3-5-31(28)44)35-42-34(43-51-35)23-8-6-22(7-9-23)20-45(21-33(47)48)36(49)24-10-13-26(14-11-24)41-32(46)18-25-12-15-27(50-2)19-30(25)37(38,39)40;1-49-26-14-11-24(29(18-26)36(37,38)39)17-31(45)41-25-12-9-23(10-13-25)35(48)44(20-32(46)47)19-21-5-7-22(8-6-21)33-42-34(50-43-33)28-3-2-4-30-27(28)15-16-40-30/h4-17,19H,18,20-22H2,1-3H3,(H,42,47)(H,48,49);3-17,19H,18,20-21H2,1-2H3,(H,41,46)(H,47,48);2-16,18,40H,17,19-20H2,1H3,(H,41,45)(H,46,47).
What are the key properties of 2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid?
2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 2111.02 g/mol, XLogP of 19.90, 35 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(1H-indol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[methyl-[(4-methylphenyl)methyl]carbamoyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 157160785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).