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

C35H39N3O4 — CID 123527304

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

2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 123527304) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is 2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
• PubChem CID: 123527304
• Molecular Formula: C35H39N3O4
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.29
• IUPAC Name: 2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(CC)cc4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C35H39N3O4/c1-3-5-6-7-8-21-42-31-19-17-27(18-20-31)30-23-36-33(37-24-30)28-13-11-26(12-14-28)22-32(35(40)41)38-34(39)29-15-9-25(4-2)10-16-29/h9-20,23-24,32H,3-8,21-22H2,1-2H3,(H,38,39)(H,40,41)
• InChIKey: NNWLCFDTPXEKPD-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	7.15
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-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid (CID 123527304) is 2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid.

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

The canonical SMILES for 2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(CC)cc4)C(=O)O)cc3)nc2)cc1.

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

The InChIKey is NNWLCFDTPXEKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-3-5-6-7-8-21-42-31-19-17-27(18-20-31)30-23-36-33(37-24-30)28-13-11-26(12-14-28)22-32(35(40)41)38-34(39)29-15-9-25(4-2)10-16-29/h9-20,23-24,32H,3-8,21-22H2,1-2H3,(H,38,39)(H,40,41).

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

2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 565.71 g/mol, XLogP of 7.15, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 123527304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).