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

C34H39N3O4S — CID 123287056

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

2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 123287056) has the molecular formula C34H39N3O4S and a molecular weight of 585.77 g/mol. Its IUPAC name is 2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
• PubChem CID: 123287056
• Molecular Formula: C34H39N3O4S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.27
• IUPAC Name: 2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4cc(C)c(CC)s4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C34H39N3O4S/c1-4-6-7-8-9-18-41-28-16-14-25(15-17-28)27-21-35-32(36-22-27)26-12-10-24(11-13-26)20-29(34(39)40)37-33(38)31-19-23(3)30(5-2)42-31/h10-17,19,21-22,29H,4-9,18,20H2,1-3H3,(H,37,38)(H,39,40)
• InChIKey: YTTFHNAEWQWTNP-UHFFFAOYSA-N
• XLogP: 7.52
• 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	7.52
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-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid (CID 123287056) is 2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid.

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

The canonical SMILES for 2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4cc(C)c(CC)s4)C(=O)O)cc3)nc2)cc1.

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

The InChIKey is YTTFHNAEWQWTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4S/c1-4-6-7-8-9-18-41-28-16-14-25(15-17-28)27-21-35-32(36-22-27)26-12-10-24(11-13-26)20-29(34(39)40)37-33(38)31-19-23(3)30(5-2)42-31/h10-17,19,21-22,29H,4-9,18,20H2,1-3H3,(H,37,38)(H,39,40).

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

2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 585.77 g/mol, XLogP of 7.52, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 123287056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).