(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

C25H34FN3O5S — CID 125105286

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 125105286) has the molecular formula C25H34FN3O5S and a molecular weight of 507.63 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
• PubChem CID: 125105286
• Molecular Formula: C25H34FN3O5S
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.22
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O
• InChI: InChI=1S/C25H34FN3O5S/c1-6-18(3)27-25(31)19(4)28(16-20-12-14-21(26)15-13-20)24(30)17-29(35(5,32)33)22-10-8-9-11-23(22)34-7-2/h8-15,18-19H,6-7,16-17H2,1-5H3,(H,27,31)/t18-,19-/m1/s1
• InChIKey: YOJRCPRZUJNAEQ-RTBURBONSA-N
• XLogP: 3.32
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 125105286) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O.

What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

The InChIKey is YOJRCPRZUJNAEQ-RTBURBONSA-N. The full InChI is InChI=1S/C25H34FN3O5S/c1-6-18(3)27-25(31)19(4)28(16-20-12-14-21(26)15-13-20)24(30)17-29(35(5,32)33)22-10-8-9-11-23(22)34-7-2/h8-15,18-19H,6-7,16-17H2,1-5H3,(H,27,31)/t18-,19-/m1/s1.

What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 507.63 g/mol, XLogP of 3.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 125105286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).