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

C28H36N4O6 — CID 66651722

IUPACethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H36N4O6/c1-5-37-27(36)32-18-16-31(17-19-32)26(35)23(14-15-24(33)38-28(2,3)4)30-25(34)22-13-9-12-21(29-22)20-10-7-6-8-11-20/h6-13,23H,5,14-19H2,1-4H3,(H,30,34)
InChIKeyMTJZTLSBLLHONU-UHFFFAOYSA-N
MW524.62 g/mol
LogP3.27
Rot. Bonds8

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

ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate (PubChem CID 66651722) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
PubChem CID66651722
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Nameethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H36N4O6/c1-5-37-27(36)32-18-16-31(17-19-32)26(35)23(14-15-24(33)38-28(2,3)4)30-25(34)22-13-9-12-21(29-22)20-10-7-6-8-11-20/h6-13,23H,5,14-19H2,1-4H3,(H,30,34)
InChIKeyMTJZTLSBLLHONU-UHFFFAOYSA-N
XLogP3.27
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
CID 46233669
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate
CID 46233532
ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651846
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
tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
CID 46233093
ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651657
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
ethyl 4-[2-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651679
(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 45142211
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate (CID 66651722) is ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate?
The InChIKey is MTJZTLSBLLHONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-5-37-27(36)32-18-16-31(17-19-32)26(35)23(14-15-24(33)38-28(2,3)4)30-25(34)22-13-9-12-21(29-22)20-10-7-6-8-11-20/h6-13,23H,5,14-19H2,1-4H3,(H,30,34).
What are the key properties of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate?
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66651722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).