ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

C31H39N3O7 — CID 151784187

About ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (PubChem CID 151784187) has the molecular formula C31H39N3O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
• PubChem CID: 151784187
• Molecular Formula: C31H39N3O7
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.28
• IUPAC Name: ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
• SMILES: CCOC(=O)N1C=C(c2ccccc2)N([C@@H](Cc2ccccc2)C(O)(NC(C)=O)C(=O)OC(C)C)C(=O)C1C(C)C
• InChI: InChI=1S/C31H39N3O7/c1-7-40-30(38)33-19-25(24-16-12-9-13-17-24)34(28(36)27(33)20(2)3)26(18-23-14-10-8-11-15-23)31(39,32-22(6)35)29(37)41-21(4)5/h8-17,19-21,26-27,39H,7,18H2,1-6H3,(H,32,35)/t26-,27?,31?/m0/s1
• InChIKey: RVGAIMRFTAVIRO-FYNDLXJESA-N
• XLogP: 3.70
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (CID 151784187) is ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is CCOC(=O)N1C=C(c2ccccc2)N([C@@H](Cc2ccccc2)C(O)(NC(C)=O)C(=O)OC(C)C)C(=O)C1C(C)C.

What is the InChIKey of ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?

The InChIKey is RVGAIMRFTAVIRO-FYNDLXJESA-N. The full InChI is InChI=1S/C31H39N3O7/c1-7-40-30(38)33-19-25(24-16-12-9-13-17-24)34(28(36)27(33)20(2)3)26(18-23-14-10-8-11-15-23)31(39,32-22(6)35)29(37)41-21(4)5/h8-17,19-21,26-27,39H,7,18H2,1-6H3,(H,32,35)/t26-,27?,31?/m0/s1.

What are the key properties of ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?

ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate has a molecular weight of 565.67 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 151784187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).