3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid

C34H39N3O4S — CID 123149072

About 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid

3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid (PubChem CID 123149072) has the molecular formula C34H39N3O4S and a molecular weight of 585.77 g/mol. Its IUPAC name is 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid
• PubChem CID: 123149072
• Molecular Formula: C34H39N3O4S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.27
• IUPAC Name: 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)C)s4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C34H39N3O4S/c1-4-5-6-7-8-19-41-28-15-13-25(14-16-28)27-21-35-32(36-22-27)26-11-9-24(10-12-26)20-29(34(39)40)37-33(38)31-18-17-30(42-31)23(2)3/h9-18,21-23,29H,4-8,19-20H2,1-3H3,(H,37,38)(H,39,40)
• InChIKey: JSFJJPIAEABRLE-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	7.77
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 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid (CID 123149072) is 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)C)s4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid?

The InChIKey is JSFJJPIAEABRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4S/c1-4-5-6-7-8-19-41-28-15-13-25(14-16-28)27-21-35-32(36-22-27)26-11-9-24(10-12-26)20-29(34(39)40)37-33(38)31-18-17-30(42-31)23(2)3/h9-18,21-23,29H,4-8,19-20H2,1-3H3,(H,37,38)(H,39,40).

What are the key properties of 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid?

3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 585.77 g/mol, XLogP of 7.77, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 123149072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).