(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;(Z)-but-2-enedioic acid

C36H36N6O10 — CID 68743606

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;(Z)-but-2-enedioic 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;(Z)-but-2-enedioic acid (PubChem CID 68743606) has the molecular formula C36H36N6O10 and a molecular weight of 712.72 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;(Z)-but-2-enedioic 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;(Z)-but-2-enedioic acid
• PubChem CID: 68743606
• Molecular Formula: C36H36N6O10
• Molecular Weight: 712.72 g/mol
• Exact Mass: 712.25
• 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;(Z)-but-2-enedioic acid
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)[C@](C)(N)C(=O)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C32H32N6O6.C4H4O4/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;5-3(6)1-2-4(7)8/h5-17,19H,18,33H2,1-4H3,(H,41,42)(H,35,36,39);1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,32+;/m1./s1
• InChIKey: JWRBGXSUAZJYSP-YCNPBDKUSA-N
• XLogP: 4.09
• TPSA: 238.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.72
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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;(Z)-but-2-enedioic 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;(Z)-but-2-enedioic acid (CID 68743606) 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;(Z)-but-2-enedioic 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;(Z)-but-2-enedioic 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;(Z)-but-2-enedioic acid is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)[C@](C)(N)C(=O)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1.O=C(O)/C=C\C(=O)O.

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;(Z)-but-2-enedioic acid?

The InChIKey is JWRBGXSUAZJYSP-YCNPBDKUSA-N. The full InChI is InChI=1S/C32H32N6O6.C4H4O4/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;5-3(6)1-2-4(7)8/h5-17,19H,18,33H2,1-4H3,(H,41,42)(H,35,36,39);1-2H,(H,5,6)(H,7,8)/b;2-1-/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;(Z)-but-2-enedioic 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;(Z)-but-2-enedioic acid has a molecular weight of 712.72 g/mol, XLogP of 4.09, 12 rotatable bonds, 5 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;(Z)-but-2-enedioic acid is sourced from PubChem (CID 68743606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).