N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide

C32H32N4O4 — CID 91565098

About N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide

N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 91565098) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide
• PubChem CID: 91565098
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide
• SMILES: [H]/N=C/C(=O)[C@H](Cc1ccccc1)N(C(C)=O)N1C(=O)C(C(C)C)N(C(=O)c2ccccc2)C=C1c1ccccc1
• InChI: InChI=1S/C32H32N4O4/c1-22(2)30-32(40)36(35(23(3)37)27(29(38)20-33)19-24-13-7-4-8-14-24)28(25-15-9-5-10-16-25)21-34(30)31(39)26-17-11-6-12-18-26/h4-18,20-22,27,30,33H,19H2,1-3H3/b33-20+/t27-,30?/m0/s1
• InChIKey: PLWWLDCTRSGBOK-CFWBEYGESA-N
• XLogP: 4.59
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide?

The IUPAC name of N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide (CID 91565098) is N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide is [H]/N=C/C(=O)[C@H](Cc1ccccc1)N(C(C)=O)N1C(=O)C(C(C)C)N(C(=O)c2ccccc2)C=C1c1ccccc1.

What is the InChIKey of N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide?

The InChIKey is PLWWLDCTRSGBOK-CFWBEYGESA-N. The full InChI is InChI=1S/C32H32N4O4/c1-22(2)30-32(40)36(35(23(3)37)27(29(38)20-33)19-24-13-7-4-8-14-24)28(25-15-9-5-10-16-25)21-34(30)31(39)26-17-11-6-12-18-26/h4-18,20-22,27,30,33H,19H2,1-3H3/b33-20+/t27-,30?/m0/s1.

What are the key properties of N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide?

N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 536.63 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-4-imino-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 91565098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).