N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide

C36H40N4O4S — CID 151522799

About N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide

N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide (PubChem CID 151522799) has the molecular formula C36H40N4O4S and a molecular weight of 624.81 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide
• PubChem CID: 151522799
• Molecular Formula: C36H40N4O4S
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.28
• IUPAC Name: N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide
• SMILES: CC(=O)NC(O)(C1=NCC(C)(C)S1)[C@H](Cc1ccccc1)N1C(=O)C(C(C)C)N(C(=O)c2ccccc2)C=C1c1ccccc1
• InChI: InChI=1S/C36H40N4O4S/c1-24(2)31-33(43)40(29(27-17-11-7-12-18-27)22-39(31)32(42)28-19-13-8-14-20-28)30(21-26-15-9-6-10-16-26)36(44,38-25(3)41)34-37-23-35(4,5)45-34/h6-20,22,24,30-31,44H,21,23H2,1-5H3,(H,38,41)/t30-,31?,36?/m0/s1
• InChIKey: PUUYMOOWIBTQHR-ZXKMXVNOSA-N
• XLogP: 5.35
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide?

The IUPAC name of N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide (CID 151522799) is N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide.

What is the SMILES notation for N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide?

The canonical SMILES for N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide is CC(=O)NC(O)(C1=NCC(C)(C)S1)[C@H](Cc1ccccc1)N1C(=O)C(C(C)C)N(C(=O)c2ccccc2)C=C1c1ccccc1.

What is the InChIKey of N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide?

The InChIKey is PUUYMOOWIBTQHR-ZXKMXVNOSA-N. The full InChI is InChI=1S/C36H40N4O4S/c1-24(2)31-33(43)40(29(27-17-11-7-12-18-27)22-39(31)32(42)28-19-13-8-14-20-28)30(21-26-15-9-6-10-16-26)36(44,38-25(3)41)34-37-23-35(4,5)45-34/h6-20,22,24,30-31,44H,21,23H2,1-5H3,(H,38,41)/t30-,31?,36?/m0/s1.

What are the key properties of N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide?

N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide has a molecular weight of 624.81 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide is sourced from PubChem (CID 151522799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).