(2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C36H39ClFN3O5S — CID 100647877

About (2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100647877) has the molecular formula C36H39ClFN3O5S and a molecular weight of 680.24 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100647877
• Molecular Formula: C36H39ClFN3O5S
• Molecular Weight: 680.24 g/mol
• Exact Mass: 679.23
• IUPAC Name: (2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C36H39ClFN3O5S/c1-3-5-23-39-36(43)33(24-27-13-7-6-8-14-27)40(25-28-15-9-10-16-31(28)38)35(42)26-41(32-17-11-12-18-34(32)46-4-2)47(44,45)30-21-19-29(37)20-22-30/h6-22,33H,3-5,23-26H2,1-2H3,(H,39,43)/t33-/m0/s1
• InChIKey: QDXSDUYDKQIHDQ-XIFFEERXSA-N
• XLogP: 6.63
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.24
LogP ≤ 5	6.63
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-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100647877) is (2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is QDXSDUYDKQIHDQ-XIFFEERXSA-N. The full InChI is InChI=1S/C36H39ClFN3O5S/c1-3-5-23-39-36(43)33(24-27-13-7-6-8-14-27)40(25-28-15-9-10-16-31(28)38)35(42)26-41(32-17-11-12-18-34(32)46-4-2)47(44,45)30-21-19-29(37)20-22-30/h6-22,33H,3-5,23-26H2,1-2H3,(H,39,43)/t33-/m0/s1.

What are the key properties of (2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

(2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 680.24 g/mol, XLogP of 6.63, 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-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100647877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).