(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C37H42FN3O5S — CID 125097208

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125097208) has the molecular formula C37H42FN3O5S and a molecular weight of 659.82 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125097208
• Molecular Formula: C37H42FN3O5S
• Molecular Weight: 659.82 g/mol
• Exact Mass: 659.28
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H42FN3O5S/c1-5-28(4)39-37(43)34(24-29-14-8-7-9-15-29)40(25-30-16-10-11-17-32(30)38)36(42)26-41(33-18-12-13-19-35(33)46-6-2)47(44,45)31-22-20-27(3)21-23-31/h7-23,28,34H,5-6,24-26H2,1-4H3,(H,39,43)/t28-,34+/m1/s1
• InChIKey: DUVJSLMMOJAFHU-MYVCOICNSA-N
• XLogP: 6.28
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.82
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 125097208) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is DUVJSLMMOJAFHU-MYVCOICNSA-N. The full InChI is InChI=1S/C37H42FN3O5S/c1-5-28(4)39-37(43)34(24-29-14-8-7-9-15-29)40(25-30-16-10-11-17-32(30)38)36(42)26-41(33-18-12-13-19-35(33)46-6-2)47(44,45)31-22-20-27(3)21-23-31/h7-23,28,34H,5-6,24-26H2,1-4H3,(H,39,43)/t28-,34+/m1/s1.

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 659.82 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125097208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).