ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate

C28H37N5O7 — CID 67462584

IUPACethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCC(NC(=O)c1cc(C(C)(C)O)nc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C28H37N5O7/c1-5-39-23(34)13-12-20(26(36)32-14-16-33(17-15-32)27(37)40-6-2)30-25(35)21-18-22(28(3,4)38)31-24(29-21)19-10-8-7-9-11-19/h7-11,18,20,38H,5-6,12-17H2,1-4H3,(H,30,35)
InChIKeyHPVBTQPWGUAFLI-UHFFFAOYSA-N
MW555.63 g/mol
LogP2.11
Rot. Bonds10

About ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67462584) has the molecular formula C28H37N5O7 and a molecular weight of 555.63 g/mol. Its IUPAC name is ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
PubChem CID67462584
Molecular FormulaC28H37N5O7
Molecular Weight555.63 g/mol
Exact Mass555.27
IUPAC Nameethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCC(NC(=O)c1cc(C(C)(C)O)nc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C28H37N5O7/c1-5-39-23(34)13-12-20(26(36)32-14-16-33(17-15-32)27(37)40-6-2)30-25(35)21-18-22(28(3,4)38)31-24(29-21)19-10-8-7-9-11-19/h7-11,18,20,38H,5-6,12-17H2,1-4H3,(H,30,35)
InChIKeyHPVBTQPWGUAFLI-UHFFFAOYSA-N
XLogP2.11
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[(6-tert-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67460935
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67461213
ethyl 4-[(2S)-2-[(6-amino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462287
ethyl 4-[2-[(6-amino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462290
4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid
CID 67465160
ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67465043
ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462423
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
ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67464266
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
ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67459610
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12001845

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67462584) is ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)CCC(NC(=O)c1cc(C(C)(C)O)nc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is HPVBTQPWGUAFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O7/c1-5-39-23(34)13-12-20(26(36)32-14-16-33(17-15-32)27(37)40-6-2)30-25(35)21-18-22(28(3,4)38)31-24(29-21)19-10-8-7-9-11-19/h7-11,18,20,38H,5-6,12-17H2,1-4H3,(H,30,35).
What are the key properties of ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?
ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 555.63 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67462584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).