methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate

C20H28N2O6S — CID 166191933

IUPACmethyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)COC(=O)C(NC(=O)c2cccs2)C(C)C)CCCCC1
InChIInChI=1S/C20H28N2O6S/c1-13(2)16(21-17(24)14-8-7-11-29-14)18(25)28-12-15(23)22-20(19(26)27-3)9-5-4-6-10-20/h7-8,11,13,16H,4-6,9-10,12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyBEDYTUFCIHKTLT-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.04
Rot. Bonds8

About methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate

methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate (PubChem CID 166191933) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate
PubChem CID166191933
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Namemethyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)COC(=O)C(NC(=O)c2cccs2)C(C)C)CCCCC1
InChIInChI=1S/C20H28N2O6S/c1-13(2)16(21-17(24)14-8-7-11-29-14)18(25)28-12-15(23)22-20(19(26)27-3)9-5-4-6-10-20/h7-8,11,13,16H,4-6,9-10,12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyBEDYTUFCIHKTLT-UHFFFAOYSA-N
XLogP2.04
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556562
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556804
methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate
CID 8556854
[2-(4-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556880
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556897
[2-(4-tert-butylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556430
[2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818777
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818671
[2-(2-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557606
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557408
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 9065302

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate (CID 166191933) is methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)COC(=O)C(NC(=O)c2cccs2)C(C)C)CCCCC1.
What is the InChIKey of methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is BEDYTUFCIHKTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-13(2)16(21-17(24)14-8-7-11-29-14)18(25)28-12-15(23)22-20(19(26)27-3)9-5-4-6-10-20/h7-8,11,13,16H,4-6,9-10,12H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 166191933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).