tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate

C27H36N4O6S — CID 46233669

IUPACtert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
SMILESCCS(=O)(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H36N4O6S/c1-5-38(35,36)31-18-16-30(17-19-31)26(34)23(14-15-24(32)37-27(2,3)4)29-25(33)22-13-9-12-21(28-22)20-10-7-6-8-11-20/h6-13,23H,5,14-19H2,1-4H3,(H,29,33)/t23-/m0/s1
InChIKeyTXHOYWHYGFYODZ-QHCPKHFHSA-N
MW544.67 g/mol
LogP2.46
Rot. Bonds9

About tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate

tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate (PubChem CID 46233669) has the molecular formula C27H36N4O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
PubChem CID46233669
Molecular FormulaC27H36N4O6S
Molecular Weight544.67 g/mol
Exact Mass544.24
IUPAC Nametert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
SMILESCCS(=O)(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H36N4O6S/c1-5-38(35,36)31-18-16-30(17-19-31)26(34)23(14-15-24(32)37-27(2,3)4)29-25(33)22-13-9-12-21(28-22)20-10-7-6-8-11-20/h6-13,23H,5,14-19H2,1-4H3,(H,29,33)/t23-/m0/s1
InChIKeyTXHOYWHYGFYODZ-QHCPKHFHSA-N
XLogP2.46
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate with MolForge

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Related Compounds

tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
CID 46233093
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 66651722
tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate
CID 46233532
(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 45142211
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
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
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
butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 45140549
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-[2-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651679
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate?
The IUPAC name of tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate (CID 46233669) is tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate?
The canonical SMILES for tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate is CCS(=O)(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate?
The InChIKey is TXHOYWHYGFYODZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N4O6S/c1-5-38(35,36)31-18-16-30(17-19-31)26(34)23(14-15-24(32)37-27(2,3)4)29-25(33)22-13-9-12-21(28-22)20-10-7-6-8-11-20/h6-13,23H,5,14-19H2,1-4H3,(H,29,33)/t23-/m0/s1.
What are the key properties of tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate?
tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate has a molecular weight of 544.67 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate is sourced from PubChem (CID 46233669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).