ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate

C32H44N6O7 — CID 68959714

About ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate

ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate (PubChem CID 68959714) has the molecular formula C32H44N6O7 and a molecular weight of 624.74 g/mol. Its IUPAC name is ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
• PubChem CID: 68959714
• Molecular Formula: C32H44N6O7
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.33
• IUPAC Name: ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCNC(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(OC3CCNCC3)nc(-c3ccccc3)n2)C1
• InChI: InChI=1S/C32H44N6O7/c1-5-43-31(42)38-18-17-34-25(20-38)28(40)23(11-12-27(39)45-32(2,3)4)36-30(41)24-19-26(44-22-13-15-33-16-14-22)37-29(35-24)21-9-7-6-8-10-21/h6-10,19,22-23,25,33-34H,5,11-18,20H2,1-4H3,(H,36,41)
• InChIKey: DMKRMJRSHIPMKM-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 161.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate (CID 68959714) is ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCNC(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(OC3CCNCC3)nc(-c3ccccc3)n2)C1.

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

The InChIKey is DMKRMJRSHIPMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O7/c1-5-43-31(42)38-18-17-34-25(20-38)28(40)23(11-12-27(39)45-32(2,3)4)36-30(41)24-19-26(44-22-13-15-33-16-14-22)37-29(35-24)21-9-7-6-8-10-21/h6-10,19,22-23,25,33-34H,5,11-18,20H2,1-4H3,(H,36,41).

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

ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 624.74 g/mol, XLogP of 2.49, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68959714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).