[(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate

C28H34FN3O5 — CID 157322339

About [(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate

[(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 157322339) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is [(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 157322339
• Molecular Formula: C28H34FN3O5
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.25
• IUPAC Name: [(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate
• SMILES: C#C[C@@](C)(COC(=O)[C@@H](N)C(C)C)CC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C
• InChI: InChI=1S/C28H34FN3O5/c1-9-28(7,14-37-27(36)23(30)15(2)3)13-21(33)25(34)22-17(5)24(32(8)18(22)6)26(35)31-19-10-11-20(29)16(4)12-19/h1,10-12,15,23H,13-14,30H2,2-8H3,(H,31,35)/t23-,28+/m0/s1
• InChIKey: BEHVZDUZCTTWOS-NEKDWFFYSA-N
• XLogP: 3.65
• TPSA: 120.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate (CID 157322339) is [(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate is C#C[C@@](C)(COC(=O)[C@@H](N)C(C)C)CC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C.

What is the InChIKey of [(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is BEHVZDUZCTTWOS-NEKDWFFYSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-9-28(7,14-37-27(36)23(30)15(2)3)13-21(33)25(34)22-17(5)24(32(8)18(22)6)26(35)31-19-10-11-20(29)16(4)12-19/h1,10-12,15,23H,13-14,30H2,2-8H3,(H,31,35)/t23-,28+/m0/s1.

What are the key properties of [(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate?

[(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 511.59 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 157322339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).