(2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid

C182H202F3N11O21 — CID 161488915

About (2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid

(2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 161488915) has the molecular formula C182H202F3N11O21 and a molecular weight of 2936.67 g/mol. Its IUPAC name is (2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
• PubChem CID: 161488915
• Molecular Formula: C182H202F3N11O21
• Molecular Weight: 2936.67 g/mol
• Exact Mass: 2934.50
• IUPAC Name: (2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)C)cc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(F)(F)F)cc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(N(C)C)cc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OC(C)C)cc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4cccc(C(C)C)c4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C37H42N2O5.2C37H42N2O4.C36H41N3O4.C35H35F3N2O4/c1-4-5-6-7-8-21-43-33-17-13-28(14-18-33)32-24-38-36(39-25-32)30-11-9-27(10-12-30)22-31(37(41)42)23-35(40)29-15-19-34(20-16-29)44-26(2)3;1-4-5-6-7-8-21-43-34-19-17-29(18-20-34)33-24-38-36(39-25-33)31-11-9-27(10-12-31)22-32(37(41)42)23-35(40)30-15-13-28(14-16-30)26(2)3;1-4-5-6-7-8-20-43-34-18-16-28(17-19-34)33-24-38-36(39-25-33)29-14-12-27(13-15-29)21-32(37(41)42)23-35(40)31-11-9-10-30(22-31)26(2)3;1-4-5-6-7-8-21-43-33-19-15-27(16-20-33)31-24-37-35(38-25-31)29-11-9-26(10-12-29)22-30(36(41)42)23-34(40)28-13-17-32(18-14-28)39(2)3;1-2-3-4-5-6-19-44-31-17-13-25(14-18-31)29-22-39-33(40-23-29)27-9-7-24(8-10-27)20-28(34(42)43)21-32(41)26-11-15-30(16-12-26)35(36,37)38/h9-20,24-26,31H,4-8,21-23H2,1-3H3,(H,41,42);9-20,24-26,32H,4-8,21-23H2,1-3H3,(H,41,42);9-19,22,24-26,32H,4-8,20-21,23H2,1-3H3,(H,41,42);9-20,24-25,30H,4-8,21-23H2,1-3H3,(H,41,42);7-18,22-23,28H,2-6,19-21H2,1H3,(H,42,43)/t31-;2*32-;30-;28-/m11111/s1
• InChIKey: WFIPWOXVXYRDIL-ZQTWXRHESA-N
• XLogP: 42.50
• TPSA: 459.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 80
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2936.67
LogP ≤ 5	42.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid?

The IUPAC name of (2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid (CID 161488915) is (2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid.

What is the SMILES notation for (2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid?

The canonical SMILES for (2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)C)cc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(F)(F)F)cc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(N(C)C)cc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OC(C)C)cc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4cccc(C(C)C)c4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid?

The InChIKey is WFIPWOXVXYRDIL-ZQTWXRHESA-N. The full InChI is InChI=1S/C37H42N2O5.2C37H42N2O4.C36H41N3O4.C35H35F3N2O4/c1-4-5-6-7-8-21-43-33-17-13-28(14-18-33)32-24-38-36(39-25-32)30-11-9-27(10-12-30)22-31(37(41)42)23-35(40)29-15-19-34(20-16-29)44-26(2)3;1-4-5-6-7-8-21-43-34-19-17-29(18-20-34)33-24-38-36(39-25-33)31-11-9-27(10-12-31)22-32(37(41)42)23-35(40)30-15-13-28(14-16-30)26(2)3;1-4-5-6-7-8-20-43-34-18-16-28(17-19-34)33-24-38-36(39-25-33)29-14-12-27(13-15-29)21-32(37(41)42)23-35(40)31-11-9-10-30(22-31)26(2)3;1-4-5-6-7-8-21-43-33-19-15-27(16-20-33)31-24-37-35(38-25-31)29-11-9-26(10-12-29)22-30(36(41)42)23-34(40)28-13-17-32(18-14-28)39(2)3;1-2-3-4-5-6-19-44-31-17-13-25(14-18-31)29-22-39-33(40-23-29)27-9-7-24(8-10-27)20-28(34(42)43)21-32(41)26-11-15-30(16-12-26)35(36,37)38/h9-20,24-26,31H,4-8,21-23H2,1-3H3,(H,41,42);9-20,24-26,32H,4-8,21-23H2,1-3H3,(H,41,42);9-19,22,24-26,32H,4-8,20-21,23H2,1-3H3,(H,41,42);9-20,24-25,30H,4-8,21-23H2,1-3H3,(H,41,42);7-18,22-23,28H,2-6,19-21H2,1H3,(H,42,43)/t31-;2*32-;30-;28-/m11111/s1.

What are the key properties of (2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid?

(2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 2936.67 g/mol, XLogP of 42.50, 80 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-(dimethylamino)phenyl]-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(3-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 161488915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).