2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide

C28H32ClN3O5S — CID 133214492

About 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 133214492) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
• PubChem CID: 133214492
• Molecular Formula: C28H32ClN3O5S
• Molecular Weight: 558.10 g/mol
• Exact Mass: 557.18
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
• SMILES: COc1ccc(CNC(=O)C(Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C28H32ClN3O5S/c1-31(38(3,35)36)20-27(33)32(19-23-9-13-24(29)14-10-23)26(17-21-7-5-4-6-8-21)28(34)30-18-22-11-15-25(37-2)16-12-22/h4-16,26H,17-20H2,1-3H3,(H,30,34)
• InChIKey: GQTAWLNAVKUGJQ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.10
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide (CID 133214492) is 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide is COc1ccc(CNC(=O)C(Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?

The InChIKey is GQTAWLNAVKUGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-31(38(3,35)36)20-27(33)32(19-23-9-13-24(29)14-10-23)26(17-21-7-5-4-6-8-21)28(34)30-18-22-11-15-25(37-2)16-12-22/h4-16,26H,17-20H2,1-3H3,(H,30,34).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?

2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide has a molecular weight of 558.10 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 133214492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).