(2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C37H42FN3O4S — CID 125076942

About (2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125076942) has the molecular formula C37H42FN3O4S and a molecular weight of 643.83 g/mol. Its IUPAC name is (2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125076942
• Molecular Formula: C37H42FN3O4S
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.29
• IUPAC Name: (2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C37H42FN3O4S/c1-26(2)23-39-37(43)35(22-30-11-7-6-8-12-30)40(24-31-13-9-10-14-34(31)38)36(42)25-41(32-18-17-28(4)29(5)21-32)46(44,45)33-19-15-27(3)16-20-33/h6-21,26,35H,22-25H2,1-5H3,(H,39,43)/t35-/m1/s1
• InChIKey: CYFQFSHZZWEZCP-PGUFJCEWSA-N
• XLogP: 6.36
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125076942) is (2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2ccc(C)c(C)c2)cc1.

What is the InChIKey of (2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is CYFQFSHZZWEZCP-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H42FN3O4S/c1-26(2)23-39-37(43)35(22-30-11-7-6-8-12-30)40(24-31-13-9-10-14-34(31)38)36(42)25-41(32-18-17-28(4)29(5)21-32)46(44,45)33-19-15-27(3)16-20-33/h6-21,26,35H,22-25H2,1-5H3,(H,39,43)/t35-/m1/s1.

What are the key properties of (2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 643.83 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125076942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).