3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C25H25F3N4O9S — CID 87952733

About 3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87952733) has the molecular formula C25H25F3N4O9S and a molecular weight of 614.56 g/mol. Its IUPAC name is 3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 87952733
• Molecular Formula: C25H25F3N4O9S
• Molecular Weight: 614.56 g/mol
• Exact Mass: 614.13
• IUPAC Name: 3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)Nc1ccc(S(=O)(=O)NC(C=O)CC(=O)O)c(OCCc2cccc3ncccc23)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24N4O7S.C2HF3O2/c1-24-23(31)26-16-7-8-21(35(32,33)27-17(14-28)13-22(29)30)20(12-16)34-11-9-15-4-2-6-19-18(15)5-3-10-25-19;3-2(4,5)1(6)7/h2-8,10,12,14,17,27H,9,11,13H2,1H3,(H,29,30)(H2,24,26,31);(H,6,7)
• InChIKey: ZVSRUDXUVBBFNE-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 201.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.56
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 87952733) is 3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CNC(=O)Nc1ccc(S(=O)(=O)NC(C=O)CC(=O)O)c(OCCc2cccc3ncccc23)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZVSRUDXUVBBFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7S.C2HF3O2/c1-24-23(31)26-16-7-8-21(35(32,33)27-17(14-28)13-22(29)30)20(12-16)34-11-9-15-4-2-6-19-18(15)5-3-10-25-19;3-2(4,5)1(6)7/h2-8,10,12,14,17,27H,9,11,13H2,1H3,(H,29,30)(H2,24,26,31);(H,6,7).

What are the key properties of 3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 614.56 g/mol, XLogP of 2.56, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87952733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).