methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate

C28H37N3O5S — CID 3191170

IUPACmethyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)Cc2cccs2)cc1
InChIInChI=1S/C28H37N3O5S/c1-35-28(34)22-11-9-21(10-12-22)26(27(33)29-23-6-3-2-4-7-23)31(14-13-30-15-17-36-18-16-30)25(32)20-24-8-5-19-37-24/h5,8-12,19,23,26H,2-4,6-7,13-18,20H2,1H3,(H,29,33)
InChIKeyKGOLMXAQOJWMBK-UHFFFAOYSA-N
MW527.69 g/mol
LogP3.43
Rot. Bonds10

About methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate

methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate (PubChem CID 3191170) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
PubChem CID3191170
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC Namemethyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)Cc2cccs2)cc1
InChIInChI=1S/C28H37N3O5S/c1-35-28(34)22-11-9-21(10-12-22)26(27(33)29-23-6-3-2-4-7-23)31(14-13-30-15-17-36-18-16-30)25(32)20-24-8-5-19-37-24/h5,8-12,19,23,26H,2-4,6-7,13-18,20H2,1H3,(H,29,33)
InChIKeyKGOLMXAQOJWMBK-UHFFFAOYSA-N
XLogP3.43
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

Thiophene-2-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-amide
CID 10895470
Benzyl 2-[(3-methylthiophene-2-carbonyl)amino]acetate
CID 24819879
(2-morpholin-4-yl-2-oxoethyl) (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2097635
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate
CID 2364533
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate
CID 2481081
(4-Fluorophenyl)methyl 2-{2-[(thiophen-2-YL)formamido]acetamido}acetate
CID 3158551
4-[2-(Cyclohexylamino)-2-oxo-1-[(1-oxo-2-thiophen-2-ylethyl)-(phenylmethyl)amino]ethyl]benzoic acid methyl ester
CID 3191162
N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 3215806
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3464336
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4310744
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46834545
methyl 4-[(1S)-1-[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate
CID 156073559

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate (CID 3191170) is methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate is COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)Cc2cccs2)cc1.
What is the InChIKey of methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?
The InChIKey is KGOLMXAQOJWMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-35-28(34)22-11-9-21(10-12-22)26(27(33)29-23-6-3-2-4-7-23)31(14-13-30-15-17-36-18-16-30)25(32)20-24-8-5-19-37-24/h5,8-12,19,23,26H,2-4,6-7,13-18,20H2,1H3,(H,29,33).
What are the key properties of methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?
methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate has a molecular weight of 527.69 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate is sourced from PubChem (CID 3191170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).