5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

C31H34N4O6 — CID 66651786

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C31H34N4O6/c1-3-41-31(40)35-17-15-34(16-18-35)30(39)25(13-14-28(36)37)33-29(38)27-20-24(22-7-5-4-6-8-22)19-26(32-27)23-11-9-21(2)10-12-23/h4-12,19-20,25H,3,13-18H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyJCGLHSOLYQOHMB-UHFFFAOYSA-N
MW558.64 g/mol
LogP3.99
Rot. Bonds9

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 66651786) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID66651786
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C31H34N4O6/c1-3-41-31(40)35-17-15-34(16-18-35)30(39)25(13-14-28(36)37)33-29(38)27-20-24(22-7-5-4-6-8-22)19-26(32-27)23-11-9-21(2)10-12-23/h4-12,19-20,25H,3,13-18H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyJCGLHSOLYQOHMB-UHFFFAOYSA-N
XLogP3.99
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid
CID 45273789
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 45270314
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462276
ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 87200698
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45142449
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid
CID 66651828
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 66651962
ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87211606
(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)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45273811

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 66651786) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-c3ccc(C)cc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is JCGLHSOLYQOHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-3-41-31(40)35-17-15-34(16-18-35)30(39)25(13-14-28(36)37)33-29(38)27-20-24(22-7-5-4-6-8-22)19-26(32-27)23-11-9-21(2)10-12-23/h4-12,19-20,25H,3,13-18H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 558.64 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 66651786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).