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

C31H31N5O4 — CID 152701262

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

N-[(2S)-1-cyano-1-hydroxy-2-[(2R)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide (PubChem CID 152701262) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[(2S)-1-cyano-1-hydroxy-2-[(2R)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-cyano-1-hydroxy-2-[(2R)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide
• PubChem CID: 152701262
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-[(2S)-1-cyano-1-hydroxy-2-[(2R)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide
• SMILES: CC(=O)NC(O)(C#N)[C@H](Cc1ccccc1)N1C(=O)[C@@H](C(C)C)N(C(=O)c2ccncc2)C=C1c1ccccc1
• InChI: InChI=1S/C31H31N5O4/c1-21(2)28-30(39)36(27(18-23-10-6-4-7-11-23)31(40,20-32)34-22(3)37)26(24-12-8-5-9-13-24)19-35(28)29(38)25-14-16-33-17-15-25/h4-17,19,21,27-28,40H,18H2,1-3H3,(H,34,37)/t27-,28+,31?/m0/s1
• InChIKey: ZRPYKGWQCSWTAI-IJYUDYEVSA-N
• XLogP: 3.35
• TPSA: 126.63 Ų
• H-Bond Donors: 2
• 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	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-cyano-1-hydroxy-2-[(2R)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide (CID 152701262) is N-[(2S)-1-cyano-1-hydroxy-2-[(2R)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide.

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

The canonical SMILES for N-[(2S)-1-cyano-1-hydroxy-2-[(2R)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide is CC(=O)NC(O)(C#N)[C@H](Cc1ccccc1)N1C(=O)[C@@H](C(C)C)N(C(=O)c2ccncc2)C=C1c1ccccc1.

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

The InChIKey is ZRPYKGWQCSWTAI-IJYUDYEVSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-21(2)28-30(39)36(27(18-23-10-6-4-7-11-23)31(40,20-32)34-22(3)37)26(24-12-8-5-9-13-24)19-35(28)29(38)25-14-16-33-17-15-25/h4-17,19,21,27-28,40H,18H2,1-3H3,(H,34,37)/t27-,28+,31?/m0/s1.

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

N-[(2S)-1-cyano-1-hydroxy-2-[(2R)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide has a molecular weight of 537.62 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-cyano-1-hydroxy-2-[(2R)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide is sourced from PubChem (CID 152701262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).