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

C19H24F3N5O6 — CID 71043870

IUPAC2-[[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
SMILESCCN(CCNN(C)C(=O)C(=O)O)c1ccc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F
InChIInChI=1S/C19H24F3N5O6/c1-3-26(7-6-24-25(2)17(29)18(30)31)14-5-4-11(8-13(14)20)27-10-12(33-19(27)32)9-23-16(28)15(21)22/h4-5,8,12,15,24H,3,6-7,9-10H2,1-2H3,(H,23,28)(H,30,31)/t12-/m0/s1
InChIKeyBQEMTACMBPFPAL-LBPRGKRZSA-N
MW475.42 g/mol
LogP0.41
Rot. Bonds10

About 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

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 (PubChem CID 71043870) has the molecular formula C19H24F3N5O6 and a molecular weight of 475.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID71043870
Molecular FormulaC19H24F3N5O6
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name2-[[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
SMILESCCN(CCNN(C)C(=O)C(=O)O)c1ccc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F
InChIInChI=1S/C19H24F3N5O6/c1-3-26(7-6-24-25(2)17(29)18(30)31)14-5-4-11(8-13(14)20)27-10-12(33-19(27)32)9-23-16(28)15(21)22/h4-5,8,12,15,24H,3,6-7,9-10H2,1-2H3,(H,23,28)(H,30,31)/t12-/m0/s1
InChIKeyBQEMTACMBPFPAL-LBPRGKRZSA-N
XLogP0.41
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 71043915
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
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-[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
N'-[2-[N-ethyl-2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]anilino]ethyl]-N-methyl-5-nitrofuran-2-carbohydrazide
CID 70848499
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-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 91587813
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
N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide
CID 89067456
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
tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate
CID 70891592

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CCNN(C)C(=O)C(=O)O)c1ccc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F.
What is the InChIKey of 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?
The InChIKey is BQEMTACMBPFPAL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24F3N5O6/c1-3-26(7-6-24-25(2)17(29)18(30)31)14-5-4-11(8-13(14)20)27-10-12(33-19(27)32)9-23-16(28)15(21)22/h4-5,8,12,15,24H,3,6-7,9-10H2,1-2H3,(H,23,28)(H,30,31)/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 475.42 g/mol, XLogP of 0.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71043870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).