(2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C37H40F3N3O4S — CID 125084218

About (2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125084218) has the molecular formula C37H40F3N3O4S and a molecular weight of 679.81 g/mol. Its IUPAC name is (2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125084218
• Molecular Formula: C37H40F3N3O4S
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.27
• IUPAC Name: (2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C37H40F3N3O4S/c1-26(2)23-41-36(45)34(21-29-12-6-5-7-13-29)42(24-30-14-9-8-11-28(30)4)35(44)25-43(32-16-10-15-31(22-32)37(38,39)40)48(46,47)33-19-17-27(3)18-20-33/h5-20,22,26,34H,21,23-25H2,1-4H3,(H,41,45)/t34-/m1/s1
• InChIKey: MZYZYDRPCSROFR-UUWRZZSWSA-N
• XLogP: 6.93
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125084218) is (2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of (2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is MZYZYDRPCSROFR-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H40F3N3O4S/c1-26(2)23-41-36(45)34(21-29-12-6-5-7-13-29)42(24-30-14-9-8-11-28(30)4)35(44)25-43(32-16-10-15-31(22-32)37(38,39)40)48(46,47)33-19-17-27(3)18-20-33/h5-20,22,26,34H,21,23-25H2,1-4H3,(H,41,45)/t34-/m1/s1.

What are the key properties of (2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 679.81 g/mol, XLogP of 6.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125084218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).