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

C30H36FN3O4S — CID 100559569

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

(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 100559569) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 100559569
• Molecular Formula: C30H36FN3O4S
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.24
• IUPAC Name: (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• SMILES: CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H36FN3O4S/c1-5-6-19-32-30(36)24(4)33(20-25-9-7-8-10-28(25)31)29(35)21-34(26-15-11-22(2)12-16-26)39(37,38)27-17-13-23(3)14-18-27/h7-18,24H,5-6,19-21H2,1-4H3,(H,32,36)/t24-/m1/s1
• InChIKey: CUQKAAGNOVNXDB-XMMPIXPASA-N
• XLogP: 4.97
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.97
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-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 100559569) is (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

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

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

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

The InChIKey is CUQKAAGNOVNXDB-XMMPIXPASA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-5-6-19-32-30(36)24(4)33(20-25-9-7-8-10-28(25)31)29(35)21-34(26-15-11-22(2)12-16-26)39(37,38)27-17-13-23(3)14-18-27/h7-18,24H,5-6,19-21H2,1-4H3,(H,32,36)/t24-/m1/s1.

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

(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 553.70 g/mol, XLogP of 4.97, 12 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-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100559569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).