(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C36H38Cl2FN3O5S — CID 100685554

About (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100685554) has the molecular formula C36H38Cl2FN3O5S and a molecular weight of 714.69 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100685554
• Molecular Formula: C36H38Cl2FN3O5S
• Molecular Weight: 714.69 g/mol
• Exact Mass: 713.19
• IUPAC Name: (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C36H38Cl2FN3O5S/c1-3-5-21-40-36(44)34(22-26-9-7-6-8-10-26)41(24-27-11-12-28(37)23-33(27)38)35(43)25-42(30-15-17-31(18-16-30)47-4-2)48(45,46)32-19-13-29(39)14-20-32/h6-20,23,34H,3-5,21-22,24-25H2,1-2H3,(H,40,44)/t34-/m0/s1
• InChIKey: DWPUAJSRHUPJFD-UMSFTDKQSA-N
• XLogP: 7.28
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.69
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100685554) is (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is DWPUAJSRHUPJFD-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H38Cl2FN3O5S/c1-3-5-21-40-36(44)34(22-26-9-7-6-8-10-26)41(24-27-11-12-28(37)23-33(27)38)35(43)25-42(30-15-17-31(18-16-30)47-4-2)48(45,46)32-19-13-29(39)14-20-32/h6-20,23,34H,3-5,21-22,24-25H2,1-2H3,(H,40,44)/t34-/m0/s1.

What are the key properties of (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 714.69 g/mol, XLogP of 7.28, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100685554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).