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

C36H39ClFN3O4S — CID 100645131

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

(2R)-N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100645131) has the molecular formula C36H39ClFN3O4S and a molecular weight of 664.24 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100645131
• Molecular Formula: C36H39ClFN3O4S
• Molecular Weight: 664.24 g/mol
• Exact Mass: 663.23
• IUPAC Name: (2R)-N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H39ClFN3O4S/c1-4-5-22-39-36(43)34(23-28-12-7-6-8-13-28)40(24-29-14-9-10-16-32(29)38)35(42)25-41(33-17-11-15-31(37)27(33)3)46(44,45)30-20-18-26(2)19-21-30/h6-21,34H,4-5,22-25H2,1-3H3,(H,39,43)/t34-/m1/s1
• InChIKey: OOVOJPJRXATGSO-UUWRZZSWSA-N
• XLogP: 6.85
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.24
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100645131) is (2R)-N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is OOVOJPJRXATGSO-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H39ClFN3O4S/c1-4-5-22-39-36(43)34(23-28-12-7-6-8-13-28)40(24-29-14-9-10-16-32(29)38)35(42)25-41(33-17-11-15-31(37)27(33)3)46(44,45)30-20-18-26(2)19-21-30/h6-21,34H,4-5,22-25H2,1-3H3,(H,39,43)/t34-/m1/s1.

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

(2R)-N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 664.24 g/mol, XLogP of 6.85, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100645131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).