methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate

C20H26F4N4O6 — CID 89217914

IUPACmethyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate
SMILESCCN(CCN(CC(=O)OC)OC)c1c(F)cc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F
InChIInChI=1S/C20H26F4N4O6/c1-4-26(5-6-27(33-3)11-16(29)32-2)17-14(21)7-12(8-15(17)22)28-10-13(34-20(28)31)9-25-19(30)18(23)24/h7-8,13,18H,4-6,9-11H2,1-3H3,(H,25,30)/t13-/m0/s1
InChIKeyXHENFBAKJISYEM-ZDUSSCGKSA-N
MW494.44 g/mol
LogP1.53
Rot. Bonds12

About methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate

methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate (PubChem CID 89217914) has the molecular formula C20H26F4N4O6 and a molecular weight of 494.44 g/mol. Its IUPAC name is methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate
PubChem CID89217914
Molecular FormulaC20H26F4N4O6
Molecular Weight494.44 g/mol
Exact Mass494.18
IUPAC Namemethyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate
SMILESCCN(CCN(CC(=O)OC)OC)c1c(F)cc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F
InChIInChI=1S/C20H26F4N4O6/c1-4-26(5-6-27(33-3)11-16(29)32-2)17-14(21)7-12(8-15(17)22)28-10-13(34-20(28)31)9-25-19(30)18(23)24/h7-8,13,18H,4-6,9-11H2,1-3H3,(H,25,30)/t13-/m0/s1
InChIKeyXHENFBAKJISYEM-ZDUSSCGKSA-N
XLogP1.53
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate with MolForge

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Related Compounds

N-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl]-N-methoxyfuran-2-carboxamide
CID 89072884
N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 71043935
methyl 3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 90756656
N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 89072860
2,2-difluoro-N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59488886
2,2-difluoro-N-[[3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66884287
2-[[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethylamino]-methylamino]-2-oxoacetic acid
CID 71043870
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[2-(2-hydroxyethoxy)ethyl-methoxyamino]ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 89072895
N-[[(5S)-3-[4-[ethyl-[2-[methylamino-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 71043923
N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 143551944
N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 89217889
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58697756

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate?
The IUPAC name of methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate (CID 89217914) is methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate.
What is the SMILES notation for methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate?
The canonical SMILES for methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate is CCN(CCN(CC(=O)OC)OC)c1c(F)cc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F.
What is the InChIKey of methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate?
The InChIKey is XHENFBAKJISYEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26F4N4O6/c1-4-26(5-6-27(33-3)11-16(29)32-2)17-14(21)7-12(8-15(17)22)28-10-13(34-20(28)31)9-25-19(30)18(23)24/h7-8,13,18H,4-6,9-11H2,1-3H3,(H,25,30)/t13-/m0/s1.
What are the key properties of methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate?
methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate has a molecular weight of 494.44 g/mol, XLogP of 1.53, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate is sourced from PubChem (CID 89217914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).