2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C117H99F3N6O20 — CID 159566367

IUPAC2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)cc1.COc1ccccc1CC(=O)Nc1ccc(C(=O)N(CC(=O)O)Cc2ccc(OC(=O)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(-c2ccc(C(=O)Oc3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccccc5C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H31F3N2O6.2C39H34N2O7/c1-25-6-10-27(11-7-25)28-12-14-30(15-13-28)38(49)50-33-20-8-26(9-21-33)23-44(24-36(46)47)37(48)29-16-18-32(19-17-29)43-35(45)22-31-4-2-3-5-34(31)39(40,41)42;1-26-3-9-29(10-4-26)30-11-13-32(14-12-30)39(46)48-35-21-7-28(8-22-35)24-41(25-37(43)44)38(45)31-15-17-33(18-16-31)40-36(42)23-27-5-19-34(47-2)20-6-27;1-26-7-11-28(12-8-26)29-13-15-31(16-14-29)39(46)48-34-21-9-27(10-22-34)24-41(25-37(43)44)38(45)30-17-19-33(20-18-30)40-36(42)23-32-5-3-4-6-35(32)47-2/h2-21H,22-24H2,1H3,(H,43,45)(H,46,47);2*3-22H,23-25H2,1-2H3,(H,40,42)(H,43,44)
InChIKeyMHGCXVGRSZMCCL-UHFFFAOYSA-N
MW1966.09 g/mol
LogP21.40
Rot. Bonds35

About 2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 159566367) has the molecular formula C117H99F3N6O20 and a molecular weight of 1966.09 g/mol. Its IUPAC name is 2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
PubChem CID159566367
Molecular FormulaC117H99F3N6O20
Molecular Weight1966.09 g/mol
Exact Mass1964.69
IUPAC Name2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)cc1.COc1ccccc1CC(=O)Nc1ccc(C(=O)N(CC(=O)O)Cc2ccc(OC(=O)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(-c2ccc(C(=O)Oc3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccccc5C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H31F3N2O6.2C39H34N2O7/c1-25-6-10-27(11-7-25)28-12-14-30(15-13-28)38(49)50-33-20-8-26(9-21-33)23-44(24-36(46)47)37(48)29-16-18-32(19-17-29)43-35(45)22-31-4-2-3-5-34(31)39(40,41)42;1-26-3-9-29(10-4-26)30-11-13-32(14-12-30)39(46)48-35-21-7-28(8-22-35)24-41(25-37(43)44)38(45)31-15-17-33(18-16-31)40-36(42)23-27-5-19-34(47-2)20-6-27;1-26-7-11-28(12-8-26)29-13-15-31(16-14-29)39(46)48-34-21-9-27(10-22-34)24-41(25-37(43)44)38(45)30-17-19-33(20-18-30)40-36(42)23-32-5-3-4-6-35(32)47-2/h2-21H,22-24H2,1H3,(H,43,45)(H,46,47);2*3-22H,23-25H2,1-2H3,(H,40,42)(H,43,44)
InChIKeyMHGCXVGRSZMCCL-UHFFFAOYSA-N
XLogP21.40
TPSA357.49 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001966.09
LogP ≤ 521.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenylbenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89284796
2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 161285587
2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 89285151
2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 71488717
2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 89285008
2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284701
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
CID 71111974
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 89284859
2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 89284788
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid
CID 89284938
2-[[4-(5-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89285172
2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284702

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 159566367) is 2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)cc1.COc1ccccc1CC(=O)Nc1ccc(C(=O)N(CC(=O)O)Cc2ccc(OC(=O)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(-c2ccc(C(=O)Oc3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccccc5C(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The InChIKey is MHGCXVGRSZMCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F3N2O6.2C39H34N2O7/c1-25-6-10-27(11-7-25)28-12-14-30(15-13-28)38(49)50-33-20-8-26(9-21-33)23-44(24-36(46)47)37(48)29-16-18-32(19-17-29)43-35(45)22-31-4-2-3-5-34(31)39(40,41)42;1-26-3-9-29(10-4-26)30-11-13-32(14-12-30)39(46)48-35-21-7-28(8-22-35)24-41(25-37(43)44)38(45)31-15-17-33(18-16-31)40-36(42)23-27-5-19-34(47-2)20-6-27;1-26-7-11-28(12-8-26)29-13-15-31(16-14-29)39(46)48-34-21-9-27(10-22-34)24-41(25-37(43)44)38(45)30-17-19-33(20-18-30)40-36(42)23-32-5-3-4-6-35(32)47-2/h2-21H,22-24H2,1H3,(H,43,45)(H,46,47);2*3-22H,23-25H2,1-2H3,(H,40,42)(H,43,44).
What are the key properties of 2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 1966.09 g/mol, XLogP of 21.40, 35 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 159566367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).