N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide

C31H31N5O4 — CID 87980361

About N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide

N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide (PubChem CID 87980361) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide
• PubChem CID: 87980361
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide
• SMILES: CC(=O)N([C@@H](Cc1ccccc1)C(O)C#N)N1C(=O)C(C(C)C)N(C(=O)c2ccccn2)C=C1c1ccccc1
• InChI: InChI=1S/C31H31N5O4/c1-21(2)29-31(40)36(35(22(3)37)26(28(38)19-32)18-23-12-6-4-7-13-23)27(24-14-8-5-9-15-24)20-34(29)30(39)25-16-10-11-17-33-25/h4-17,20-21,26,28-29,38H,18H2,1-3H3/t26-,28?,29?/m0/s1
• InChIKey: JTJHBYNQECNFMV-AJEDYCGISA-N
• XLogP: 3.65
• TPSA: 117.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide?

The IUPAC name of N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide (CID 87980361) is N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide?

The canonical SMILES for N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide is CC(=O)N([C@@H](Cc1ccccc1)C(O)C#N)N1C(=O)C(C(C)C)N(C(=O)c2ccccn2)C=C1c1ccccc1.

What is the InChIKey of N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide?

The InChIKey is JTJHBYNQECNFMV-AJEDYCGISA-N. The full InChI is InChI=1S/C31H31N5O4/c1-21(2)29-31(40)36(35(22(3)37)26(28(38)19-32)18-23-12-6-4-7-13-23)27(24-14-8-5-9-15-24)20-34(29)30(39)25-16-10-11-17-33-25/h4-17,20-21,26,28-29,38H,18H2,1-3H3/t26-,28?,29?/m0/s1.

What are the key properties of N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide?

N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide has a molecular weight of 537.62 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-N-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]acetamide is sourced from PubChem (CID 87980361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).