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

C29H27N3O4S — CID 69427732

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

3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-thiophen-2-ylethyl)amino]propanoic acid (PubChem CID 69427732) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-thiophen-2-ylethyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-thiophen-2-ylethyl)amino]propanoic acid
• PubChem CID: 69427732
• Molecular Formula: C29H27N3O4S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.17
• IUPAC Name: 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-thiophen-2-ylethyl)amino]propanoic acid
• SMILES: CN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1cccs1)c1ccccn1
• InChI: InChI=1S/C29H27N3O4S/c1-31(26-14-6-7-17-30-26)28(35)24-12-4-2-10-22(24)23-11-3-5-13-25(23)29(36)32(19-16-27(33)34)18-15-21-9-8-20-37-21/h2-14,17,20H,15-16,18-19H2,1H3,(H,33,34)
• InChIKey: KGJRXNVTMHWPJG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.25
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-thiophen-2-ylethyl)amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-thiophen-2-ylethyl)amino]propanoic acid (CID 69427732) is 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-thiophen-2-ylethyl)amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-thiophen-2-ylethyl)amino]propanoic acid is CN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1cccs1)c1ccccn1.

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

The InChIKey is KGJRXNVTMHWPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-31(26-14-6-7-17-30-26)28(35)24-12-4-2-10-22(24)23-11-3-5-13-25(23)29(36)32(19-16-27(33)34)18-15-21-9-8-20-37-21/h2-14,17,20H,15-16,18-19H2,1H3,(H,33,34).

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

3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-thiophen-2-ylethyl)amino]propanoic acid has a molecular weight of 513.62 g/mol, XLogP of 5.25, 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-thiophen-2-ylethyl)amino]propanoic acid is sourced from PubChem (CID 69427732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).