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

C39H38FN5O12 — CID 87556792

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

2-[2-[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 87556792) has the molecular formula C39H38FN5O12 and a molecular weight of 787.75 g/mol. Its IUPAC name is 2-[2-[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
• PubChem CID: 87556792
• Molecular Formula: C39H38FN5O12
• Molecular Weight: 787.75 g/mol
• Exact Mass: 787.25
• IUPAC Name: 2-[2-[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)CC(N)C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
• InChI: InChI=1S/C39H38FN5O12/c1-21(15-28(41)37(51)57-33(48)19-39(54,38(52)53)18-32(46)47)20-44-22(2)34(36(50)45(44)24-7-5-4-6-8-24)35(49)43-23-9-12-31(27(40)16-23)56-30-13-14-42-29-17-25(55-3)10-11-26(29)30/h4-14,16-17,21,28,54H,15,18-20,41H2,1-3H3,(H,43,49)(H,46,47)(H,52,53)/t21-,28?,39?/m0/s1
• InChIKey: AYMWHLYQQSHXBT-UFULAUAHSA-N
• XLogP: 3.79
• TPSA: 251.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.75
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 87556792) is 2-[2-[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

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

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

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

The InChIKey is AYMWHLYQQSHXBT-UFULAUAHSA-N. The full InChI is InChI=1S/C39H38FN5O12/c1-21(15-28(41)37(51)57-33(48)19-39(54,38(52)53)18-32(46)47)20-44-22(2)34(36(50)45(44)24-7-5-4-6-8-24)35(49)43-23-9-12-31(27(40)16-23)56-30-13-14-42-29-17-25(55-3)10-11-26(29)30/h4-14,16-17,21,28,54H,15,18-20,41H2,1-3H3,(H,43,49)(H,46,47)(H,52,53)/t21-,28?,39?/m0/s1.

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

2-[2-[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 787.75 g/mol, XLogP of 3.79, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87556792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).