3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid

C31H28ClN3O4 — CID 69429826

About 3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid

3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (PubChem CID 69429826) has the molecular formula C31H28ClN3O4 and a molecular weight of 542.04 g/mol. Its IUPAC name is 3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
• PubChem CID: 69429826
• Molecular Formula: C31H28ClN3O4
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.18
• IUPAC Name: 3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
• SMILES: O=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C31H28ClN3O4/c32-24-13-11-23(12-14-24)21-34-30(38)27-9-3-1-7-25(27)26-8-2-4-10-28(26)31(39)35(19-16-29(36)37)18-15-22-6-5-17-33-20-22/h1-14,17,20H,15-16,18-19,21H2,(H,34,38)(H,36,37)
• InChIKey: YXYTZNGKQRWLMR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (CID 69429826) is 3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is O=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccc(Cl)cc1.

What is the InChIKey of 3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?

The InChIKey is YXYTZNGKQRWLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O4/c32-24-13-11-23(12-14-24)21-34-30(38)27-9-3-1-7-25(27)26-8-2-4-10-28(26)31(39)35(19-16-29(36)37)18-15-22-6-5-17-33-20-22/h1-14,17,20H,15-16,18-19,21H2,(H,34,38)(H,36,37).

What are the key properties of 3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?

3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid has a molecular weight of 542.04 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is sourced from PubChem (CID 69429826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).