3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid

C32H31N3O4 — CID 69428460

About 3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid

3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid (PubChem CID 69428460) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
• PubChem CID: 69428460
• Molecular Formula: C32H31N3O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.23
• IUPAC Name: 3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
• SMILES: CN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCCc1ccccc1)CCC(=O)O)c1cccnc1
• InChI: InChI=1S/C32H31N3O4/c1-34(25-14-9-20-33-23-25)31(38)28-17-7-5-15-26(28)27-16-6-8-18-29(27)32(39)35(22-19-30(36)37)21-10-13-24-11-3-2-4-12-24/h2-9,11-12,14-18,20,23H,10,13,19,21-22H2,1H3,(H,36,37)
• InChIKey: QHFYGZVOPNTSDV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid (CID 69428460) is 3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid is CN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCCc1ccccc1)CCC(=O)O)c1cccnc1.

What is the InChIKey of 3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid?

The InChIKey is QHFYGZVOPNTSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-34(25-14-9-20-33-23-25)31(38)28-17-7-5-15-26(28)27-16-6-8-18-29(27)32(39)35(22-19-30(36)37)21-10-13-24-11-3-2-4-12-24/h2-9,11-12,14-18,20,23H,10,13,19,21-22H2,1H3,(H,36,37).

What are the key properties of 3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid?

3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid has a molecular weight of 521.62 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid is sourced from PubChem (CID 69428460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).