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

C36H40FN3O4S — CID 125078840

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

(2R)-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125078840) has the molecular formula C36H40FN3O4S and a molecular weight of 629.80 g/mol. Its IUPAC name is (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125078840
• Molecular Formula: C36H40FN3O4S
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.27
• IUPAC Name: (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C36H40FN3O4S/c1-26(2)23-38-36(42)34(22-29-10-6-5-7-11-29)39(24-30-12-8-9-13-33(30)37)35(41)25-40(31-18-14-27(3)15-19-31)45(43,44)32-20-16-28(4)17-21-32/h5-21,26,34H,22-25H2,1-4H3,(H,38,42)/t34-/m1/s1
• InChIKey: GNWFMPKFMIQSNP-UUWRZZSWSA-N
• XLogP: 6.05
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125078840) is (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.

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

The InChIKey is GNWFMPKFMIQSNP-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H40FN3O4S/c1-26(2)23-38-36(42)34(22-29-10-6-5-7-11-29)39(24-30-12-8-9-13-33(30)37)35(41)25-40(31-18-14-27(3)15-19-31)45(43,44)32-20-16-28(4)17-21-32/h5-21,26,34H,22-25H2,1-4H3,(H,38,42)/t34-/m1/s1.

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

(2R)-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 629.80 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125078840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).