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

C31H41N5O7 — CID 67463157

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

ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yl)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (PubChem CID 67463157) has the molecular formula C31H41N5O7 and a molecular weight of 595.70 g/mol. Its IUPAC name is ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yl)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yl)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
• PubChem CID: 67463157
• Molecular Formula: C31H41N5O7
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.30
• IUPAC Name: ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yl)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(C3CCOC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C31H41N5O7/c1-5-42-30(40)36-16-14-35(15-17-36)29(39)23(11-12-26(37)43-31(2,3)4)34-28(38)25-19-24(22-13-18-41-20-22)32-27(33-25)21-9-7-6-8-10-21/h6-10,19,22-23H,5,11-18,20H2,1-4H3,(H,34,38)/t22?,23-/m0/s1
• InChIKey: LNJXSFTWJQTQGX-WCSIJFPASA-N
• XLogP: 3.17
• TPSA: 140.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yl)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (CID 67463157) is ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yl)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yl)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(C3CCOC3)nc(-c3ccccc3)n2)CC1.

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

The InChIKey is LNJXSFTWJQTQGX-WCSIJFPASA-N. The full InChI is InChI=1S/C31H41N5O7/c1-5-42-30(40)36-16-14-35(15-17-36)29(39)23(11-12-26(37)43-31(2,3)4)34-28(38)25-19-24(22-13-18-41-20-22)32-27(33-25)21-9-7-6-8-10-21/h6-10,19,22-23H,5,11-18,20H2,1-4H3,(H,34,38)/t22?,23-/m0/s1.

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

ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yl)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 595.70 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[6-(oxolan-3-yl)-2-phenylpyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67463157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).