(2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid

C33H34FN5O10S — CID 68740265

About (2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid

(2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid (PubChem CID 68740265) has the molecular formula C33H34FN5O10S and a molecular weight of 711.73 g/mol. Its IUPAC name is (2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid
• PubChem CID: 68740265
• Molecular Formula: C33H34FN5O10S
• Molecular Weight: 711.73 g/mol
• Exact Mass: 711.20
• IUPAC Name: (2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)[C@](C)(N)C(=O)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.O=S(=O)(O)O
• InChI: InChI=1S/C33H32FN5O6.H2O4S/c1-19(33(3,35)32(42)43)18-38-20(2)29(31(41)39(38)22-8-6-5-7-9-22)30(40)37-21-10-13-28(25(34)16-21)45-27-14-15-36-26-17-23(44-4)11-12-24(26)27;1-5(2,3)4/h5-17,19H,18,35H2,1-4H3,(H,37,40)(H,42,43);(H2,1,2,3,4)/t19-,33-;/m0./s1
• InChIKey: YOGAIRHVQJKYLO-OHJKKARJSA-N
• XLogP: 4.47
• TPSA: 225.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.73
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid?

The IUPAC name of (2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid (CID 68740265) is (2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid.

What is the SMILES notation for (2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid?

The canonical SMILES for (2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)[C@](C)(N)C(=O)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.O=S(=O)(O)O.

What is the InChIKey of (2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid?

The InChIKey is YOGAIRHVQJKYLO-OHJKKARJSA-N. The full InChI is InChI=1S/C33H32FN5O6.H2O4S/c1-19(33(3,35)32(42)43)18-38-20(2)29(31(41)39(38)22-8-6-5-7-9-22)30(40)37-21-10-13-28(25(34)16-21)45-27-14-15-36-26-17-23(44-4)11-12-24(26)27;1-5(2,3)4/h5-17,19H,18,35H2,1-4H3,(H,37,40)(H,42,43);(H2,1,2,3,4)/t19-,33-;/m0./s1.

What are the key properties of (2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid?

(2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid has a molecular weight of 711.73 g/mol, XLogP of 4.47, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid is sourced from PubChem (CID 68740265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).