(2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide

C27H34FN3O2S — CID 141327941

About (2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide

(2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide (PubChem CID 141327941) has the molecular formula C27H34FN3O2S and a molecular weight of 483.65 g/mol. Its IUPAC name is (2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
• PubChem CID: 141327941
• Molecular Formula: C27H34FN3O2S
• Molecular Weight: 483.65 g/mol
• Exact Mass: 483.24
• IUPAC Name: (2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
• SMILES: CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccccc1-c1cccc(F)c1
• InChI: InChI=1S/C27H34FN3O2S/c1-5-23-24(16-29-26(32)25(34)14-18(3)4)31(27(30-23)33-6-2)17-20-10-7-8-13-22(20)19-11-9-12-21(28)15-19/h7-13,15,18,25,34H,5-6,14,16-17H2,1-4H3,(H,29,32)/t25-/m0/s1
• InChIKey: XBNYTHRFGXKWHU-VWLOTQADSA-N
• XLogP: 5.66
• TPSA: 56.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.65
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?

The IUPAC name of (2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide (CID 141327941) is (2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide.

What is the SMILES notation for (2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?

The canonical SMILES for (2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide is CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccccc1-c1cccc(F)c1.

What is the InChIKey of (2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?

The InChIKey is XBNYTHRFGXKWHU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34FN3O2S/c1-5-23-24(16-29-26(32)25(34)14-18(3)4)31(27(30-23)33-6-2)17-20-10-7-8-13-22(20)19-11-9-12-21(28)15-19/h7-13,15,18,25,34H,5-6,14,16-17H2,1-4H3,(H,29,32)/t25-/m0/s1.

What are the key properties of (2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?

(2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide has a molecular weight of 483.65 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide is sourced from PubChem (CID 141327941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).