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

C30H28N4O4 — CID 69429042

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

3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid (PubChem CID 69429042) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
• PubChem CID: 69429042
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
• SMILES: CN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1ccccn1)c1ccccn1
• InChI: InChI=1S/C30H28N4O4/c1-33(27-15-7-9-19-32-27)29(37)25-13-4-2-11-23(25)24-12-3-5-14-26(24)30(38)34(21-17-28(35)36)20-16-22-10-6-8-18-31-22/h2-15,18-19H,16-17,20-21H2,1H3,(H,35,36)
• InChIKey: XOBAMCFMTBISMS-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid (CID 69429042) is 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid is CN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1ccccn1)c1ccccn1.

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

The InChIKey is XOBAMCFMTBISMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-33(27-15-7-9-19-32-27)29(37)25-13-4-2-11-23(25)24-12-3-5-14-26(24)30(38)34(21-17-28(35)36)20-16-22-10-6-8-18-31-22/h2-15,18-19H,16-17,20-21H2,1H3,(H,35,36).

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

3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid has a molecular weight of 508.58 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid is sourced from PubChem (CID 69429042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).