methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C21H33N3O4 — CID 118966727

IUPACmethyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)/C(=C/c1cn(C2CCCCC2)cn1)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)22-12-8-9-16(19(25)27-4)13-17-14-24(15-23-17)18-10-6-5-7-11-18/h13-15,18H,5-12H2,1-4H3,(H,22,26)/b16-13+
InChIKeyLQXFOLMUIZGKHO-DTQAZKPQSA-N
MW391.51 g/mol
LogP4.25
Rot. Bonds7

About methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 118966727) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID118966727
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Namemethyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)/C(=C/c1cn(C2CCCCC2)cn1)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)22-12-8-9-16(19(25)27-4)13-17-14-24(15-23-17)18-10-6-5-7-11-18/h13-15,18H,5-12H2,1-4H3,(H,22,26)/b16-13+
InChIKeyLQXFOLMUIZGKHO-DTQAZKPQSA-N
XLogP4.25
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 118966727) is methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)/C(=C/c1cn(C2CCCCC2)cn1)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is LQXFOLMUIZGKHO-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)22-12-8-9-16(19(25)27-4)13-17-14-24(15-23-17)18-10-6-5-7-11-18/h13-15,18H,5-12H2,1-4H3,(H,22,26)/b16-13+.
What are the key properties of methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 391.51 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 118966727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).