2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H41N3O5S — CID 133233324

About 2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133233324) has the molecular formula C36H41N3O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133233324
• Molecular Formula: C36H41N3O5S
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.28
• IUPAC Name: 2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C36H41N3O5S/c1-27(2)24-37-36(41)34(23-29-11-7-5-8-12-29)38(25-30-17-15-28(3)16-18-30)35(40)26-39(45(4,42)43)31-19-21-33(22-20-31)44-32-13-9-6-10-14-32/h5-22,27,34H,23-26H2,1-4H3,(H,37,41)
• InChIKey: FCOCHTFKXKWZLR-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133233324) is 2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for 2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)cc1.

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

The InChIKey is FCOCHTFKXKWZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5S/c1-27(2)24-37-36(41)34(23-29-11-7-5-8-12-29)38(25-30-17-15-28(3)16-18-30)35(40)26-39(45(4,42)43)31-19-21-33(22-20-31)44-32-13-9-6-10-14-32/h5-22,27,34H,23-26H2,1-4H3,(H,37,41).

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

2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 627.81 g/mol, XLogP of 5.97, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133233324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).