(2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid

C137H157N11O18S — CID 161225139

About (2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid

(2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid (PubChem CID 161225139) has the molecular formula C137H157N11O18S and a molecular weight of 2277.89 g/mol. Its IUPAC name is (2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid
• PubChem CID: 161225139
• Molecular Formula: C137H157N11O18S
• Molecular Weight: 2277.89 g/mol
• Exact Mass: 2276.14
• IUPAC Name: (2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4cc(C(C)(C)C)[nH]n4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4cc(C(C)C)on4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(CC)o4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(CC)s4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C35H42N4O4.C34H39N3O5.C34H38N2O5.C34H38N2O4S/c1-5-6-7-8-9-18-43-29-16-14-25(15-17-29)28-22-36-33(37-23-28)26-12-10-24(11-13-26)19-27(34(41)42)20-31(40)30-21-32(39-38-30)35(2,3)4;1-4-5-6-7-8-17-41-29-15-13-25(14-16-29)28-21-35-33(36-22-28)26-11-9-24(10-12-26)18-27(34(39)40)19-31(38)30-20-32(23(2)3)42-37-30;1-3-5-6-7-8-19-40-30-15-13-25(14-16-30)28-22-35-33(36-23-28)26-11-9-24(10-12-26)20-27(34(38)39)21-31(37)32-18-17-29(4-2)41-32;1-3-5-6-7-8-19-40-29-15-13-25(14-16-29)28-22-35-33(36-23-28)26-11-9-24(10-12-26)20-27(34(38)39)21-31(37)32-18-17-30(4-2)41-32/h10-17,21-23,27H,5-9,18-20H2,1-4H3,(H,38,39)(H,41,42);9-16,20-23,27H,4-8,17-19H2,1-3H3,(H,39,40);2*9-18,22-23,27H,3-8,19-21H2,1-2H3,(H,38,39)/t4*27-/m1111/s1
• InChIKey: UYACNDJNGITIDO-JQGOSHGMSA-N
• XLogP: 31.62
• TPSA: 425.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 63
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2277.89
LogP ≤ 5	31.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid?

The IUPAC name of (2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid (CID 161225139) is (2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid.

What is the SMILES notation for (2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid?

The canonical SMILES for (2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4cc(C(C)(C)C)[nH]n4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4cc(C(C)C)on4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(CC)o4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(CC)s4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid?

The InChIKey is UYACNDJNGITIDO-JQGOSHGMSA-N. The full InChI is InChI=1S/C35H42N4O4.C34H39N3O5.C34H38N2O5.C34H38N2O4S/c1-5-6-7-8-9-18-43-29-16-14-25(15-17-29)28-22-36-33(37-23-28)26-12-10-24(11-13-26)19-27(34(41)42)20-31(40)30-21-32(39-38-30)35(2,3)4;1-4-5-6-7-8-17-41-29-15-13-25(14-16-29)28-21-35-33(36-22-28)26-11-9-24(10-12-26)18-27(34(39)40)19-31(38)30-20-32(23(2)3)42-37-30;1-3-5-6-7-8-19-40-30-15-13-25(14-16-30)28-22-35-33(36-23-28)26-11-9-24(10-12-26)20-27(34(38)39)21-31(37)32-18-17-29(4-2)41-32;1-3-5-6-7-8-19-40-29-15-13-25(14-16-29)28-22-35-33(36-23-28)26-11-9-24(10-12-26)20-27(34(38)39)21-31(37)32-18-17-30(4-2)41-32/h10-17,21-23,27H,5-9,18-20H2,1-4H3,(H,38,39)(H,41,42);9-16,20-23,27H,4-8,17-19H2,1-3H3,(H,39,40);2*9-18,22-23,27H,3-8,19-21H2,1-2H3,(H,38,39)/t4*27-/m1111/s1.

What are the key properties of (2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid?

(2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid has a molecular weight of 2277.89 g/mol, XLogP of 31.62, 63 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-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-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid is sourced from PubChem (CID 161225139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).