3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

C28H23Cl2N3O3 — CID 71060135

About 3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71060135) has the molecular formula C28H23Cl2N3O3 and a molecular weight of 520.42 g/mol. Its IUPAC name is 3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
• PubChem CID: 71060135
• Molecular Formula: C28H23Cl2N3O3
• Molecular Weight: 520.42 g/mol
• Exact Mass: 519.11
• IUPAC Name: 3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3cccc(Cl)c3)cc2)cn1
• InChI: InChI=1S/C28H23Cl2N3O3/c29-22-3-1-2-19(14-22)18-5-9-24(10-6-18)32-16-20-4-8-23(30)15-25(20)21-7-11-26(33-17-21)28(36)31-13-12-27(34)35/h1-11,14-15,17,32H,12-13,16H2,(H,31,36)(H,34,35)
• InChIKey: SYJBCZISFWLQNZ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71060135) is 3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3cccc(Cl)c3)cc2)cn1.

What is the InChIKey of 3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?

The InChIKey is SYJBCZISFWLQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O3/c29-22-3-1-2-19(14-22)18-5-9-24(10-6-18)32-16-20-4-8-23(30)15-25(20)21-7-11-26(33-17-21)28(36)31-13-12-27(34)35/h1-11,14-15,17,32H,12-13,16H2,(H,31,36)(H,34,35).

What are the key properties of 3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?

3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 520.42 g/mol, XLogP of 6.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71060135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).