(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H37ClFN3O4S — CID 125087405

About (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125087405) has the molecular formula C35H37ClFN3O4S and a molecular weight of 650.22 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125087405
• Molecular Formula: C35H37ClFN3O4S
• Molecular Weight: 650.22 g/mol
• Exact Mass: 649.22
• IUPAC Name: (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C35H37ClFN3O4S/c1-25(2)22-38-35(42)33(21-27-7-5-4-6-8-27)39(23-28-11-15-30(37)16-12-28)34(41)24-40(31-17-9-26(3)10-18-31)45(43,44)32-19-13-29(36)14-20-32/h4-20,25,33H,21-24H2,1-3H3,(H,38,42)/t33-/m1/s1
• InChIKey: RZTWDJQGHBDMKE-MGBGTMOVSA-N
• XLogP: 6.40
• 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	650.22
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125087405) is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1.

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

The InChIKey is RZTWDJQGHBDMKE-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H37ClFN3O4S/c1-25(2)22-38-35(42)33(21-27-7-5-4-6-8-27)39(23-28-11-15-30(37)16-12-28)34(41)24-40(31-17-9-26(3)10-18-31)45(43,44)32-19-13-29(36)14-20-32/h4-20,25,33H,21-24H2,1-3H3,(H,38,42)/t33-/m1/s1.

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

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 650.22 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125087405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).