(2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C36H40FN3O5S — CID 100513715

About (2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100513715) has the molecular formula C36H40FN3O5S and a molecular weight of 645.80 g/mol. Its IUPAC name is (2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100513715
• Molecular Formula: C36H40FN3O5S
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.27
• IUPAC Name: (2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H40FN3O5S/c1-5-45-34-14-10-9-13-32(34)40(46(43,44)31-21-15-27(4)16-22-31)25-35(41)39(24-29-17-19-30(37)20-18-29)33(36(42)38-26(2)3)23-28-11-7-6-8-12-28/h6-22,26,33H,5,23-25H2,1-4H3,(H,38,42)/t33-/m0/s1
• InChIKey: XUGOLHJDWTXYNL-XIFFEERXSA-N
• XLogP: 5.89
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100513715) is (2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is XUGOLHJDWTXYNL-XIFFEERXSA-N. The full InChI is InChI=1S/C36H40FN3O5S/c1-5-45-34-14-10-9-13-32(34)40(46(43,44)31-21-15-27(4)16-22-31)25-35(41)39(24-29-17-19-30(37)20-18-29)33(36(42)38-26(2)3)23-28-11-7-6-8-12-28/h6-22,26,33H,5,23-25H2,1-4H3,(H,38,42)/t33-/m0/s1.

What are the key properties of (2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 645.80 g/mol, XLogP of 5.89, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100513715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).