3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C31H38F3N3O6S — CID 157221902

About 3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 157221902) has the molecular formula C31H38F3N3O6S and a molecular weight of 637.72 g/mol. Its IUPAC name is 3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 157221902
• Molecular Formula: C31H38F3N3O6S
• Molecular Weight: 637.72 g/mol
• Exact Mass: 637.24
• IUPAC Name: 3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: [H]/N=C(\C)CCCCCC(=O)Cc1ccc(CC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(C)cc(C(F)(F)F)c2)C(=O)O)cc1
• InChI: InChI=1S/C31H38F3N3O6S/c1-20-15-24(31(32,33)34)19-26(16-20)44(42,43)37-14-6-9-28(37)29(39)36-27(30(40)41)18-23-12-10-22(11-13-23)17-25(38)8-5-3-4-7-21(2)35/h10-13,15-16,19,27-28,35H,3-9,14,17-18H2,1-2H3,(H,36,39)(H,40,41)/b35-21+/t27?,28-/m0/s1
• InChIKey: IDTBSZPBXAOQPS-VXNBPJHVSA-N
• XLogP: 5.08
• TPSA: 144.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.72
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 157221902) is 3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is [H]/N=C(\C)CCCCCC(=O)Cc1ccc(CC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(C)cc(C(F)(F)F)c2)C(=O)O)cc1.

What is the InChIKey of 3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is IDTBSZPBXAOQPS-VXNBPJHVSA-N. The full InChI is InChI=1S/C31H38F3N3O6S/c1-20-15-24(31(32,33)34)19-26(16-20)44(42,43)37-14-6-9-28(37)29(39)36-27(30(40)41)18-23-12-10-22(11-13-23)17-25(38)8-5-3-4-7-21(2)35/h10-13,15-16,19,27-28,35H,3-9,14,17-18H2,1-2H3,(H,36,39)(H,40,41)/b35-21+/t27?,28-/m0/s1.

What are the key properties of 3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?

3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 637.72 g/mol, XLogP of 5.08, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 157221902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).