methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium

C17H27N2O7+ — CID 157460926

IUPACmethylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
SMILESC=[N+]=CC(=O)CC[C@H](NC(=O)OC(C)OC(=O)C(C)C)C(=O)OC(C)C
InChIInChI=1S/C17H26N2O7/c1-10(2)15(21)25-12(5)26-17(23)19-14(16(22)24-11(3)4)8-7-13(20)9-18-6/h9-12,14H,6-8H2,1-5H3/p+1/t12?,14-/m0/s1
InChIKeyHTWJGVNIZALEFD-PYMCNQPYSA-O
MW371.41 g/mol
LogP0.77
Rot. Bonds10

About methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium

methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium (PubChem CID 157460926) has the molecular formula C17H27N2O7+ and a molecular weight of 371.41 g/mol. Its IUPAC name is methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium.

Molecular Properties

Compound Namemethylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
PubChem CID157460926
Molecular FormulaC17H27N2O7+
Molecular Weight371.41 g/mol
Exact Mass371.18
IUPAC Namemethylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
SMILESC=[N+]=CC(=O)CC[C@H](NC(=O)OC(C)OC(=O)C(C)C)C(=O)OC(C)C
InChIInChI=1S/C17H26N2O7/c1-10(2)15(21)25-12(5)26-17(23)19-14(16(22)24-11(3)4)8-7-13(20)9-18-6/h9-12,14H,6-8H2,1-5H3/p+1/t12?,14-/m0/s1
InChIKeyHTWJGVNIZALEFD-PYMCNQPYSA-O
XLogP0.77
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 145243982
[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 158729393
[(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 158963356
[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium
CID 158729392
[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate
CID 158244124
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568
[(5S)-5-carboxy-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;[(5S)-5-carboxy-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;[(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium;[(5S)-5-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[2-(2,2-dimethylpropanoyloxy)propan-2-yloxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-6-ethoxy-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxohexylidene]-methylideneazanium;[6-ethoxy-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxohexylidene]-methylideneazanium;methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium;methylidene-[(5S)-5-(2-methylpropanoyloxymethoxycarbonylamino)-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 160639893
[(5S)-5-carboxy-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;[(5S)-5-carboxy-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;bis([(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium);[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium;[(5S)-5-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[2-(2,2-dimethylpropanoyloxy)propan-2-yloxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-6-ethoxy-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxohexylidene]-methylideneazanium;[6-ethoxy-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxohexylidene]-methylideneazanium;methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium;methylidene-[(5S)-5-(2-methylpropanoyloxymethoxycarbonylamino)-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 158729388
[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 161297068
propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate
CID 137033614
[(5S)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 149073247

Frequently Asked Questions

What is the IUPAC name of methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?
The IUPAC name of methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium (CID 157460926) is methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium.
What is the SMILES notation for methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?
The canonical SMILES for methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium is C=[N+]=CC(=O)CC[C@H](NC(=O)OC(C)OC(=O)C(C)C)C(=O)OC(C)C.
What is the InChIKey of methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?
The InChIKey is HTWJGVNIZALEFD-PYMCNQPYSA-O. The full InChI is InChI=1S/C17H26N2O7/c1-10(2)15(21)25-12(5)26-17(23)19-14(16(22)24-11(3)4)8-7-13(20)9-18-6/h9-12,14H,6-8H2,1-5H3/p+1/t12?,14-/m0/s1.
What are the key properties of methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?
methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium has a molecular weight of 371.41 g/mol, XLogP of 0.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium is sourced from PubChem (CID 157460926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).