(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C34H37N3O4S — CID 125053935

About (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 125053935) has the molecular formula C34H37N3O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 125053935
• Molecular Formula: C34H37N3O4S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.25
• IUPAC Name: (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C34H37N3O4S/c1-4-29-17-11-12-18-31(29)37(42(40,41)30-21-19-26(2)20-22-30)25-33(38)36(24-28-15-9-6-10-16-28)32(34(39)35-3)23-27-13-7-5-8-14-27/h5-22,32H,4,23-25H2,1-3H3,(H,35,39)/t32-/m1/s1
• InChIKey: WCZVNMLTDFEDSG-JGCGQSQUSA-N
• XLogP: 5.14
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 125053935) is (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is WCZVNMLTDFEDSG-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H37N3O4S/c1-4-29-17-11-12-18-31(29)37(42(40,41)30-21-19-26(2)20-22-30)25-33(38)36(24-28-15-9-6-10-16-28)32(34(39)35-3)23-27-13-7-5-8-14-27/h5-22,32H,4,23-25H2,1-3H3,(H,35,39)/t32-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 583.75 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 125053935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).