ethyl 4-[2-[[6-[(2S)-2-hydroxycyclopentyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C32H43N5O7 — CID 67461035

About ethyl 4-[2-[[6-[(2S)-2-hydroxycyclopentyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[[6-[(2S)-2-hydroxycyclopentyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67461035) has the molecular formula C32H43N5O7 and a molecular weight of 609.72 g/mol. Its IUPAC name is ethyl 4-[2-[[6-[(2S)-2-hydroxycyclopentyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[6-[(2S)-2-hydroxycyclopentyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 67461035
• Molecular Formula: C32H43N5O7
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.32
• IUPAC Name: ethyl 4-[2-[[6-[(2S)-2-hydroxycyclopentyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(C3CCC[C@@H]3O)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H43N5O7/c1-5-43-31(42)37-18-16-36(17-19-37)30(41)23(14-15-27(39)44-32(2,3)4)35-29(40)25-20-24(22-12-9-13-26(22)38)33-28(34-25)21-10-7-6-8-11-21/h6-8,10-11,20,22-23,26,38H,5,9,12-19H2,1-4H3,(H,35,40)/t22?,23?,26-/m0/s1
• InChIKey: NVJGKZONUNCBLB-JGZAQREWSA-N
• XLogP: 3.29
• TPSA: 151.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[2-[[6-[(2S)-2-hydroxycyclopentyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67461035) is ethyl 4-[2-[[6-[(2S)-2-hydroxycyclopentyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[2-[[6-[(2S)-2-hydroxycyclopentyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(C3CCC[C@@H]3O)nc(-c3ccccc3)n2)CC1.

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

The InChIKey is NVJGKZONUNCBLB-JGZAQREWSA-N. The full InChI is InChI=1S/C32H43N5O7/c1-5-43-31(42)37-18-16-36(17-19-37)30(41)23(14-15-27(39)44-32(2,3)4)35-29(40)25-20-24(22-12-9-13-26(22)38)33-28(34-25)21-10-7-6-8-11-21/h6-8,10-11,20,22-23,26,38H,5,9,12-19H2,1-4H3,(H,35,40)/t22?,23?,26-/m0/s1.

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

ethyl 4-[2-[[6-[(2S)-2-hydroxycyclopentyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 609.72 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[6-[(2S)-2-hydroxycyclopentyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67461035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).