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

C31H43N5O7 — CID 67462213

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

ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67462213) has the molecular formula C31H43N5O7 and a molecular weight of 597.71 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 67462213
• Molecular Formula: C31H43N5O7
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.32
• IUPAC Name: ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(CCC(C)O)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C31H43N5O7/c1-6-42-30(41)36-18-16-35(17-19-36)29(40)24(14-15-26(38)43-31(3,4)5)34-28(39)25-20-23(13-12-21(2)37)32-27(33-25)22-10-8-7-9-11-22/h7-11,20-21,24,37H,6,12-19H2,1-5H3,(H,34,39)/t21?,24-/m0/s1
• InChIKey: WJMQWVDKFKIZQO-FHZUCYEKSA-N
• XLogP: 2.98
• TPSA: 151.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67462213) is ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

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

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

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

The InChIKey is WJMQWVDKFKIZQO-FHZUCYEKSA-N. The full InChI is InChI=1S/C31H43N5O7/c1-6-42-30(41)36-18-16-35(17-19-36)29(40)24(14-15-26(38)43-31(3,4)5)34-28(39)25-20-23(13-12-21(2)37)32-27(33-25)22-10-8-7-9-11-22/h7-11,20-21,24,37H,6,12-19H2,1-5H3,(H,34,39)/t21?,24-/m0/s1.

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

ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67462213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).