2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid

C37H43N3O4 — CID 123791132

About 2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid

2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid (PubChem CID 123791132) has the molecular formula C37H43N3O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid
• PubChem CID: 123791132
• Molecular Formula: C37H43N3O4
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.33
• IUPAC Name: 2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nn2)cc1
• InChI: InChI=1S/C37H43N3O4/c1-5-6-7-8-9-24-44-31-20-16-28(17-21-31)33-23-22-32(39-40-33)27-12-10-26(11-13-27)25-34(36(42)43)38-35(41)29-14-18-30(19-15-29)37(2,3)4/h10-23,34H,5-9,24-25H2,1-4H3,(H,38,41)(H,42,43)
• InChIKey: PUASDYHTDVRDIM-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid (CID 123791132) is 2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid is CCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nn2)cc1.

What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid?

The InChIKey is PUASDYHTDVRDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O4/c1-5-6-7-8-9-24-44-31-20-16-28(17-21-31)33-23-22-32(39-40-33)27-12-10-26(11-13-27)25-34(36(42)43)38-35(41)29-14-18-30(19-15-29)37(2,3)4/h10-23,34H,5-9,24-25H2,1-4H3,(H,38,41)(H,42,43).

What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid?

2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid has a molecular weight of 593.77 g/mol, XLogP of 7.88, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 123791132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).