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

C31H42N6O6 — CID 67459692

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

ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate (PubChem CID 67459692) has the molecular formula C31H42N6O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
• PubChem CID: 67459692
• Molecular Formula: C31H42N6O6
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.32
• IUPAC Name: ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(N3CCCC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C31H42N6O6/c1-5-42-30(41)37-19-17-36(18-20-37)29(40)23(13-14-26(38)43-31(2,3)4)33-28(39)24-21-25(35-15-9-10-16-35)34-27(32-24)22-11-7-6-8-12-22/h6-8,11-12,21,23H,5,9-10,13-20H2,1-4H3,(H,33,39)
• InChIKey: SEESKGLOCGKAKV-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 134.27 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	594.71
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate (CID 67459692) is ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(N3CCCC3)nc(-c3ccccc3)n2)CC1.

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

The InChIKey is SEESKGLOCGKAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O6/c1-5-42-30(41)37-19-17-36(18-20-37)29(40)23(13-14-26(38)43-31(2,3)4)33-28(39)24-21-25(35-15-9-10-16-35)34-27(32-24)22-11-7-6-8-12-22/h6-8,11-12,21,23H,5,9-10,13-20H2,1-4H3,(H,33,39).

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

ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 594.71 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67459692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).