(2S,3R)-2-amino-4-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;ethanesulfonic acid

C34H38N6O9S — CID 87556737

About (2S,3R)-2-amino-4-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;ethanesulfonic acid

(2S,3R)-2-amino-4-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;ethanesulfonic acid (PubChem CID 87556737) has the molecular formula C34H38N6O9S and a molecular weight of 706.78 g/mol. Its IUPAC name is (2S,3R)-2-amino-4-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;ethanesulfonic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-amino-4-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;ethanesulfonic acid
• PubChem CID: 87556737
• Molecular Formula: C34H38N6O9S
• Molecular Weight: 706.78 g/mol
• Exact Mass: 706.24
• IUPAC Name: (2S,3R)-2-amino-4-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;ethanesulfonic acid
• SMILES: CCS(=O)(=O)O.COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)[C@](C)(N)C(=O)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
• InChI: InChI=1S/C32H32N6O6.C2H6O3S/c1-19(32(3,33)31(41)42)18-37-20(2)28(30(40)38(37)21-8-6-5-7-9-21)29(39)36-27-13-11-23(17-35-27)44-26-14-15-34-25-16-22(43-4)10-12-24(25)26;1-2-6(3,4)5/h5-17,19H,18,33H2,1-4H3,(H,41,42)(H,35,36,39);2H2,1H3,(H,3,4,5)/t19-,32+;/m1./s1
• InChIKey: KXTLEOZBPNSNEJ-CVKDRJOGSA-N
• XLogP: 4.28
• TPSA: 217.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.78
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-amino-4-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;ethanesulfonic acid (CID 87556737) is (2S,3R)-2-amino-4-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;ethanesulfonic acid.

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

The canonical SMILES for (2S,3R)-2-amino-4-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;ethanesulfonic acid is CCS(=O)(=O)O.COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)[C@](C)(N)C(=O)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1.

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

The InChIKey is KXTLEOZBPNSNEJ-CVKDRJOGSA-N. The full InChI is InChI=1S/C32H32N6O6.C2H6O3S/c1-19(32(3,33)31(41)42)18-37-20(2)28(30(40)38(37)21-8-6-5-7-9-21)29(39)36-27-13-11-23(17-35-27)44-26-14-15-34-25-16-22(43-4)10-12-24(25)26;1-2-6(3,4)5/h5-17,19H,18,33H2,1-4H3,(H,41,42)(H,35,36,39);2H2,1H3,(H,3,4,5)/t19-,32+;/m1./s1.

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

(2S,3R)-2-amino-4-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;ethanesulfonic acid has a molecular weight of 706.78 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-amino-4-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;ethanesulfonic acid is sourced from PubChem (CID 87556737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).