2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid

C108H86F9N9O21 — CID 162190218

IUPAC2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5cccnc5c4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5cnccc5c4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5ncccc5c4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C36H28F3N3O7.C36H30F3N3O7.C36H28F3N3O7/c1-48-30-13-8-25(31(18-30)36(37,38)39)17-32(43)41-28-9-6-23(7-10-28)34(46)42(21-33(44)45)20-22-2-11-29(12-3-22)49-35(47)26-4-5-27-19-40-15-14-24(27)16-26;1-48-29-14-8-24(30(19-29)36(37,38)39)18-32(43)41-27-10-6-23(7-11-27)34(46)42(21-33(44)45)20-22-4-12-28(13-5-22)49-35(47)26-9-15-31-25(17-26)3-2-16-40-31;1-48-29-15-10-25(30(19-29)36(37,38)39)18-32(43)41-27-11-8-24(9-12-27)34(46)42(21-33(44)45)20-22-4-13-28(14-5-22)49-35(47)26-7-6-23-3-2-16-40-31(23)17-26/h2-16,18-19H,17,20-21H2,1H3,(H,41,43)(H,44,45);2-17,19,32,41,43H,18,20-21H2,1H3,(H,44,45);2-17,19H,18,20-21H2,1H3,(H,41,43)(H,44,45)
InChIKeyZQEUXWDKHPNNTC-UHFFFAOYSA-N
MW2016.90 g/mol
LogP18.96
Rot. Bonds34

About 2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid

2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid (PubChem CID 162190218) has the molecular formula C108H86F9N9O21 and a molecular weight of 2016.90 g/mol. Its IUPAC name is 2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid
PubChem CID162190218
Molecular FormulaC108H86F9N9O21
Molecular Weight2016.90 g/mol
Exact Mass2015.58
IUPAC Name2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5cccnc5c4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5cnccc5c4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5ncccc5c4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C36H28F3N3O7.C36H30F3N3O7.C36H28F3N3O7/c1-48-30-13-8-25(31(18-30)36(37,38)39)17-32(43)41-28-9-6-23(7-10-28)34(46)42(21-33(44)45)20-22-2-11-29(12-3-22)49-35(47)26-4-5-27-19-40-15-14-24(27)16-26;1-48-29-14-8-24(30(19-29)36(37,38)39)18-32(43)41-27-10-6-23(7-11-27)34(46)42(21-33(44)45)20-22-4-12-28(13-5-22)49-35(47)26-9-15-31-25(17-26)3-2-16-40-31;1-48-29-15-10-25(30(19-29)36(37,38)39)18-32(43)41-27-11-8-24(9-12-27)34(46)42(21-33(44)45)20-22-4-13-28(14-5-22)49-35(47)26-7-6-23-3-2-16-40-31(23)17-26/h2-16,18-19H,17,20-21H2,1H3,(H,41,43)(H,44,45);2-17,19,32,41,43H,18,20-21H2,1H3,(H,44,45);2-17,19H,18,20-21H2,1H3,(H,41,43)(H,44,45)
InChIKeyZQEUXWDKHPNNTC-UHFFFAOYSA-N
XLogP18.96
TPSA408.55 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002016.90
LogP ≤ 518.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

methyl 4-(4-(2-(6-methoxy-7-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenylcarbamoyl)-2-(quinoline-6-carboxamido)benzoate
CID 54582627
methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate
CID 54587433
methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate
CID 71624650
4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 54580538
2-[[2-[2-[4-[1-[2-[6-(carboxymethylcarbamoyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
CID 44379901
4-[[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 54583505
4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 54586399
US11116760, Example 93
CID 146566775
US11116760, Example 121
CID 146566988
US11116760, Example 120
CID 146567026
US11116760, Example 9
CID 146567033
US11116760, Example 92
CID 146567055

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid (CID 162190218) is 2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5cccnc5c4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5cnccc5c4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5ncccc5c4)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid?
The InChIKey is ZQEUXWDKHPNNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F3N3O7.C36H30F3N3O7.C36H28F3N3O7/c1-48-30-13-8-25(31(18-30)36(37,38)39)17-32(43)41-28-9-6-23(7-10-28)34(46)42(21-33(44)45)20-22-2-11-29(12-3-22)49-35(47)26-4-5-27-19-40-15-14-24(27)16-26;1-48-29-14-8-24(30(19-29)36(37,38)39)18-32(43)41-27-10-6-23(7-11-27)34(46)42(21-33(44)45)20-22-4-12-28(13-5-22)49-35(47)26-9-15-31-25(17-26)3-2-16-40-31;1-48-29-15-10-25(30(19-29)36(37,38)39)18-32(43)41-27-11-8-24(9-12-27)34(46)42(21-33(44)45)20-22-4-13-28(14-5-22)49-35(47)26-7-6-23-3-2-16-40-31(23)17-26/h2-16,18-19H,17,20-21H2,1H3,(H,41,43)(H,44,45);2-17,19,32,41,43H,18,20-21H2,1H3,(H,44,45);2-17,19H,18,20-21H2,1H3,(H,41,43)(H,44,45).
What are the key properties of 2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid?
2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid has a molecular weight of 2016.90 g/mol, XLogP of 18.96, 34 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-hydroxy-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-(isoquinoline-6-carbonyloxy)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-(quinoline-7-carbonyloxy)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 162190218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).