[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate

C40H36FN5O7 — CID 87555556

About [(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate

[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate (PubChem CID 87555556) has the molecular formula C40H36FN5O7 and a molecular weight of 717.75 g/mol. Its IUPAC name is [(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate.

Molecular Properties

• Compound Name: [(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate
• PubChem CID: 87555556
• Molecular Formula: C40H36FN5O7
• Molecular Weight: 717.75 g/mol
• Exact Mass: 717.26
• IUPAC Name: [(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)CC(N)C(=O)OC(=O)c5ccccc5)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
• InChI: InChI=1S/C40H36FN5O7/c1-24(20-32(42)40(50)53-39(49)26-10-6-4-7-11-26)23-45-25(2)36(38(48)46(45)28-12-8-5-9-13-28)37(47)44-27-14-17-35(31(41)21-27)52-34-18-19-43-33-22-29(51-3)15-16-30(33)34/h4-19,21-22,24,32H,20,23,42H2,1-3H3,(H,44,47)/t24-,32?/m0/s1
• InChIKey: FDLLPWGMIDUPOV-RUBXLXHKSA-N
• XLogP: 6.43
• TPSA: 156.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.75
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate (CID 87555556) is [(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate.

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

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

What is the InChIKey of [(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate?

The InChIKey is FDLLPWGMIDUPOV-RUBXLXHKSA-N. The full InChI is InChI=1S/C40H36FN5O7/c1-24(20-32(42)40(50)53-39(49)26-10-6-4-7-11-26)23-45-25(2)36(38(48)46(45)28-12-8-5-9-13-28)37(47)44-27-14-17-35(31(41)21-27)52-34-18-19-43-33-22-29(51-3)15-16-30(33)34/h4-19,21-22,24,32H,20,23,42H2,1-3H3,(H,44,47)/t24-,32?/m0/s1.

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

[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate has a molecular weight of 717.75 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate is sourced from PubChem (CID 87555556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).