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

C37H44N4O4 — CID 123847149

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

2-[[4-(butylamino)benzoyl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 123847149) has the molecular formula C37H44N4O4 and a molecular weight of 608.78 g/mol. Its IUPAC name is 2-[[4-(butylamino)benzoyl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-(butylamino)benzoyl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
• PubChem CID: 123847149
• Molecular Formula: C37H44N4O4
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.34
• IUPAC Name: 2-[[4-(butylamino)benzoyl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(NCCCC)cc4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C37H44N4O4/c1-3-5-7-8-9-23-45-33-20-16-28(17-21-33)31-25-39-35(40-26-31)29-12-10-27(11-13-29)24-34(37(43)44)41-36(42)30-14-18-32(19-15-30)38-22-6-4-2/h10-21,25-26,34,38H,3-9,22-24H2,1-2H3,(H,41,42)(H,43,44)
• InChIKey: BOHOODLSNSYVLR-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
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-[[4-(butylamino)benzoyl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

The IUPAC name of 2-[[4-(butylamino)benzoyl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid (CID 123847149) is 2-[[4-(butylamino)benzoyl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid.

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

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

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

The InChIKey is BOHOODLSNSYVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O4/c1-3-5-7-8-9-23-45-33-20-16-28(17-21-33)31-25-39-35(40-26-31)29-12-10-27(11-13-29)24-34(37(43)44)41-36(42)30-14-18-32(19-15-30)38-22-6-4-2/h10-21,25-26,34,38H,3-9,22-24H2,1-2H3,(H,41,42)(H,43,44).

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

2-[[4-(butylamino)benzoyl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 608.78 g/mol, XLogP of 7.80, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(butylamino)benzoyl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 123847149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).