propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate

C34H36N4O6 — CID 151135802

About propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate

propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate (PubChem CID 151135802) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate
• PubChem CID: 151135802
• Molecular Formula: C34H36N4O6
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.26
• IUPAC Name: propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate
• SMILES: CC(=O)N[C@](Cc1ccccc1)(C(=O)C(=O)OC(C)C)N1C(=O)C(C(C)C)N(C(=O)c2ccncc2)C=C1c1ccccc1
• InChI: InChI=1S/C34H36N4O6/c1-22(2)29-32(42)38(28(26-14-10-7-11-15-26)21-37(29)31(41)27-16-18-35-19-17-27)34(36-24(5)39,20-25-12-8-6-9-13-25)30(40)33(43)44-23(3)4/h6-19,21-23,29H,20H2,1-5H3,(H,36,39)/t29?,34-/m0/s1
• InChIKey: MVEMFMGOHXSAMR-IPIVTTNMSA-N
• XLogP: 3.98
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate?

The IUPAC name of propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate (CID 151135802) is propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate.

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

The canonical SMILES for propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate is CC(=O)N[C@](Cc1ccccc1)(C(=O)C(=O)OC(C)C)N1C(=O)C(C(C)C)N(C(=O)c2ccncc2)C=C1c1ccccc1.

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

The InChIKey is MVEMFMGOHXSAMR-IPIVTTNMSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-22(2)29-32(42)38(28(26-14-10-7-11-15-26)21-37(29)31(41)27-16-18-35-19-17-27)34(36-24(5)39,20-25-12-8-6-9-13-25)30(40)33(43)44-23(3)4/h6-19,21-23,29H,20H2,1-5H3,(H,36,39)/t29?,34-/m0/s1.

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

propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate has a molecular weight of 596.68 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate is sourced from PubChem (CID 151135802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).