2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid

C34H40N4O4S — CID 122447231

About 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid

2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 122447231) has the molecular formula C34H40N4O4S and a molecular weight of 600.79 g/mol. Its IUPAC name is 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid
• PubChem CID: 122447231
• Molecular Formula: C34H40N4O4S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.28
• IUPAC Name: 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)nc1
• InChI: InChI=1S/C34H40N4O4S/c1-5-6-7-8-9-18-42-26-14-15-27(35-22-26)25-20-36-31(37-21-25)24-12-10-23(11-13-24)19-28(33(40)41)38-32(39)29-16-17-30(43-29)34(2,3)4/h10-17,20-22,28H,5-9,18-19H2,1-4H3,(H,38,39)(H,40,41)
• InChIKey: NZTLBRAFIQJZFG-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
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-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid (CID 122447231) is 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)nc1.

What is the InChIKey of 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid?

The InChIKey is NZTLBRAFIQJZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O4S/c1-5-6-7-8-9-18-42-26-14-15-27(35-22-26)25-20-36-31(37-21-25)24-12-10-23(11-13-24)19-28(33(40)41)38-32(39)29-16-17-30(43-29)34(2,3)4/h10-17,20-22,28H,5-9,18-19H2,1-4H3,(H,38,39)(H,40,41).

What are the key properties of 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid?

2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 600.79 g/mol, XLogP of 7.34, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 122447231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).