butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate

C33H45N5O8 — CID 67444622

About butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate

butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (PubChem CID 67444622) has the molecular formula C33H45N5O8 and a molecular weight of 639.75 g/mol. Its IUPAC name is butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
• PubChem CID: 67444622
• Molecular Formula: C33H45N5O8
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.33
• IUPAC Name: butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(OC3CCOC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C33H45N5O8/c1-5-6-19-44-32(42)38-17-15-37(16-18-38)31(41)25(12-13-28(39)46-33(2,3)4)35-30(40)26-21-27(45-24-14-20-43-22-24)36-29(34-26)23-10-8-7-9-11-23/h7-11,21,24-25H,5-6,12-20,22H2,1-4H3,(H,35,40)
• InChIKey: UFMCQVGDBKSDDF-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 149.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (CID 67444622) is butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(OC3CCOC3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The InChIKey is UFMCQVGDBKSDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O8/c1-5-6-19-44-32(42)38-17-15-37(16-18-38)31(41)25(12-13-28(39)46-33(2,3)4)35-30(40)26-21-27(45-24-14-20-43-22-24)36-29(34-26)23-10-8-7-9-11-23/h7-11,21,24-25H,5-6,12-20,22H2,1-4H3,(H,35,40).

What are the key properties of butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 639.75 g/mol, XLogP of 3.61, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yloxy)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67444622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).