ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate

C25H45N3O5 — CID 42707635

IUPACethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCCCCC(CC)C(=O)N1CCN(C(=O)C(NC(=O)CCC(=O)OCC)C(C)CC)CC1C
InChIInChI=1S/C25H45N3O5/c1-7-11-12-20(9-3)24(31)28-16-15-27(17-19(28)6)25(32)23(18(5)8-2)26-21(29)13-14-22(30)33-10-4/h18-20,23H,7-17H2,1-6H3,(H,26,29)
InChIKeyWDJVQIODNBIRGA-UHFFFAOYSA-N
MW467.65 g/mol
LogP3.14
Rot. Bonds13

About ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate

ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate (PubChem CID 42707635) has the molecular formula C25H45N3O5 and a molecular weight of 467.65 g/mol. Its IUPAC name is ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
PubChem CID42707635
Molecular FormulaC25H45N3O5
Molecular Weight467.65 g/mol
Exact Mass467.34
IUPAC Nameethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCCCCC(CC)C(=O)N1CCN(C(=O)C(NC(=O)CCC(=O)OCC)C(C)CC)CC1C
InChIInChI=1S/C25H45N3O5/c1-7-11-12-20(9-3)24(31)28-16-15-27(17-19(28)6)25(32)23(18(5)8-2)26-21(29)13-14-22(30)33-10-4/h18-20,23H,7-17H2,1-6H3,(H,26,29)
InChIKeyWDJVQIODNBIRGA-UHFFFAOYSA-N
XLogP3.14
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide
CID 42764522
N-butyl-2-methyl-4-[3-methyl-2-(propanoylamino)pentanoyl]piperazine-1-carboxamide
CID 42724923
2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide
CID 4316747
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide
CID 42707755
N-[3-methyl-1-(3-methyl-4-pentanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 42706669
4-[2-(3-cyclopentylpropanoylamino)-3-methylpentanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42724893
N-butyl-4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
CID 42710406
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298
N-[3-methyl-1-[3-methyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]heptanamide
CID 42707667
N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide
CID 42708174
N-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-cyclopentylpropanamide
CID 134089906
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 42706572

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate (CID 42707635) is ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate is CCCCC(CC)C(=O)N1CCN(C(=O)C(NC(=O)CCC(=O)OCC)C(C)CC)CC1C.
What is the InChIKey of ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The InChIKey is WDJVQIODNBIRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N3O5/c1-7-11-12-20(9-3)24(31)28-16-15-27(17-19(28)6)25(32)23(18(5)8-2)26-21(29)13-14-22(30)33-10-4/h18-20,23H,7-17H2,1-6H3,(H,26,29).
What are the key properties of ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate?
ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate has a molecular weight of 467.65 g/mol, XLogP of 3.14, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 42707635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).