2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid

C44H47F3N4O5S — CID 123745597

About 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 123745597) has the molecular formula C44H47F3N4O5S and a molecular weight of 800.94 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 123745597
• Molecular Formula: C44H47F3N4O5S
• Molecular Weight: 800.94 g/mol
• Exact Mass: 800.32
• IUPAC Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)c4ccccc4C(F)(F)F)cc3)nc2)cc1
• InChI: InChI=1S/C44H47F3N4O5S/c1-5-6-7-8-11-24-56-32-20-18-29(19-21-32)31-26-48-39(49-27-31)30-16-14-28(15-17-30)25-35(50-41(53)36-22-23-37(57-36)43(2,3)4)40(52)51-38(42(54)55)33-12-9-10-13-34(33)44(45,46)47/h9-10,12-23,26-27,35,38H,5-8,11,24-25H2,1-4H3,(H,50,53)(H,51,52)(H,54,55)
• InChIKey: TUXCALNDABWBNR-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.94
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid (CID 123745597) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)c4ccccc4C(F)(F)F)cc3)nc2)cc1.

What is the InChIKey of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is TUXCALNDABWBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F3N4O5S/c1-5-6-7-8-11-24-56-32-20-18-29(19-21-32)31-26-48-39(49-27-31)30-16-14-28(15-17-30)25-35(50-41(53)36-22-23-37(57-36)43(2,3)4)40(52)51-38(42(54)55)33-12-9-10-13-34(33)44(45,46)47/h9-10,12-23,26-27,35,38H,5-8,11,24-25H2,1-4H3,(H,50,53)(H,51,52)(H,54,55).

What are the key properties of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid?

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 800.94 g/mol, XLogP of 9.82, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 123745597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).