2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid

C25H28Cl2N4O5 — CID 134394654

About 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid

2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid (PubChem CID 134394654) has the molecular formula C25H28Cl2N4O5 and a molecular weight of 535.43 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid
• PubChem CID: 134394654
• Molecular Formula: C25H28Cl2N4O5
• Molecular Weight: 535.43 g/mol
• Exact Mass: 534.14
• IUPAC Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid
• SMILES: CN1CCN=C(NCCCCOc2ccc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)C1=O
• InChI: InChI=1S/C25H28Cl2N4O5/c1-31-13-12-29-22(24(31)33)28-11-2-3-14-36-17-9-7-16(8-10-17)15-20(25(34)35)30-23(32)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,29)(H,30,32)(H,34,35)
• InChIKey: ORSONDXMTHSCHR-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 120.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	3.04
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-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid?

The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid (CID 134394654) is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid is CN1CCN=C(NCCCCOc2ccc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)C1=O.

What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid?

The InChIKey is ORSONDXMTHSCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O5/c1-31-13-12-29-22(24(31)33)28-11-2-3-14-36-17-9-7-16(8-10-17)15-20(25(34)35)30-23(32)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,29)(H,30,32)(H,34,35).

What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid?

2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid has a molecular weight of 535.43 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid is sourced from PubChem (CID 134394654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).