propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate

C31H37N3O6 — CID 91133278

About propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate

propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate (PubChem CID 91133278) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate
• PubChem CID: 91133278
• Molecular Formula: C31H37N3O6
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.27
• IUPAC Name: propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate
• SMILES: CC(=O)N1C=C(c2ccccc2)N(N(C(C)=O)[C@@H](Cc2ccccc2)C(=O)C(=O)OC(C)C)C(=O)C1CC(C)C
• InChI: InChI=1S/C31H37N3O6/c1-20(2)17-27-30(38)34(28(19-32(27)22(5)35)25-15-11-8-12-16-25)33(23(6)36)26(18-24-13-9-7-10-14-24)29(37)31(39)40-21(3)4/h7-16,19-21,26-27H,17-18H2,1-6H3/t26-,27?/m0/s1
• InChIKey: KFOQCSLPAFNLQI-QBHOUYDASA-N
• XLogP: 3.99
• TPSA: 104.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate?

The IUPAC name of propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate (CID 91133278) is propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate.

What is the SMILES notation for propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate?

The canonical SMILES for propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate is CC(=O)N1C=C(c2ccccc2)N(N(C(C)=O)[C@@H](Cc2ccccc2)C(=O)C(=O)OC(C)C)C(=O)C1CC(C)C.

What is the InChIKey of propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate?

The InChIKey is KFOQCSLPAFNLQI-QBHOUYDASA-N. The full InChI is InChI=1S/C31H37N3O6/c1-20(2)17-27-30(38)34(28(19-32(27)22(5)35)25-15-11-8-12-16-25)33(23(6)36)26(18-24-13-9-7-10-14-24)29(37)31(39)40-21(3)4/h7-16,19-21,26-27H,17-18H2,1-6H3/t26-,27?/m0/s1.

What are the key properties of propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate?

propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate has a molecular weight of 547.65 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 91133278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).