2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid

C47H50F3N3O5 — CID 157274961

About 2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid

2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 157274961) has the molecular formula C47H50F3N3O5 and a molecular weight of 793.93 g/mol. Its IUPAC name is 2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 157274961
• Molecular Formula: C47H50F3N3O5
• Molecular Weight: 793.93 g/mol
• Exact Mass: 793.37
• IUPAC Name: 2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C(=O)O)c4cccc(C(F)(F)F)c4)cc3)nc2)cc1
• InChI: InChI=1S/C47H50F3N3O5/c1-5-6-7-8-9-25-58-40-23-19-32(20-24-40)37-29-51-43(52-30-37)34-15-13-31(14-16-34)26-36(28-41(54)33-17-21-38(22-18-33)46(2,3)4)44(55)53-42(45(56)57)35-11-10-12-39(27-35)47(48,49)50/h10-24,27,29-30,36,42H,5-9,25-26,28H2,1-4H3,(H,53,55)(H,56,57)/t36-,42?/m1/s1
• InChIKey: XYTWNNHMNRCFIJ-RTAOZKFSSA-N
• XLogP: 10.85
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.93
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of 2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 157274961) is 2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for 2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for 2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C(=O)O)c4cccc(C(F)(F)F)c4)cc3)nc2)cc1.

What is the InChIKey of 2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is XYTWNNHMNRCFIJ-RTAOZKFSSA-N. The full InChI is InChI=1S/C47H50F3N3O5/c1-5-6-7-8-9-25-58-40-23-19-32(20-24-40)37-29-51-43(52-30-37)34-15-13-31(14-16-34)26-36(28-41(54)33-17-21-38(22-18-33)46(2,3)4)44(55)53-42(45(56)57)35-11-10-12-39(27-35)47(48,49)50/h10-24,27,29-30,36,42H,5-9,25-26,28H2,1-4H3,(H,53,55)(H,56,57)/t36-,42?/m1/s1.

What are the key properties of 2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid?

2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 793.93 g/mol, XLogP of 10.85, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 157274961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).