N-[(2S)-2-(1-acetyl-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

C31H38N4O4S — CID 151166410

About N-[(2S)-2-(1-acetyl-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-acetyl-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 151166410) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is N-[(2S)-2-(1-acetyl-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-acetyl-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: 151166410
• Molecular Formula: C31H38N4O4S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.26
• IUPAC Name: N-[(2S)-2-(1-acetyl-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(C)=O)C=C1c1ccccc1
• InChI: InChI=1S/C31H38N4O4S/c1-20(2)27-28(38)35(25(18-34(27)22(4)37)24-15-11-8-12-16-24)26(17-23-13-9-7-10-14-23)31(39,33-21(3)36)29-32-19-30(5,6)40-29/h7-16,18,20,26-27,39H,17,19H2,1-6H3,(H,33,36)/t26-,27?,31?/m0/s1
• InChIKey: NBIONZWFOMWSDN-FYNDLXJESA-N
• XLogP: 4.06
• TPSA: 102.31 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	562.74
LogP ≤ 5	4.06
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-acetyl-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-acetyl-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 151166410) is N-[(2S)-2-(1-acetyl-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-acetyl-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-acetyl-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(C)=O)C=C1c1ccccc1.

What is the InChIKey of N-[(2S)-2-(1-acetyl-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 NBIONZWFOMWSDN-FYNDLXJESA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-20(2)27-28(38)35(25(18-34(27)22(4)37)24-15-11-8-12-16-24)26(17-23-13-9-7-10-14-23)31(39,33-21(3)36)29-32-19-30(5,6)40-29/h7-16,18,20,26-27,39H,17,19H2,1-6H3,(H,33,36)/t26-,27?,31?/m0/s1.

What are the key properties of N-[(2S)-2-(1-acetyl-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-acetyl-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 562.74 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(1-acetyl-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 151166410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).