N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

C21H28F4N8O5 — CID 89072815

IUPACN-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
SMILESNN/C=C(\N)CNCC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CCO1
InChIInChI=1S/C21H28F4N8O5/c22-15-5-13(32-11-14(38-21(32)36)9-29-20(35)19(24)25)6-16(23)18(15)31-1-2-33(37-4-3-31)17(34)10-28-7-12(26)8-30-27/h5-6,8,14,19,28,30H,1-4,7,9-11,26-27H2,(H,29,35)/b12-8-/t14-/m0/s1
InChIKeyUDAGHXOBKHTXBT-UNJUUPHPSA-N
MW548.50 g/mol
LogP-0.90
Rot. Bonds10

About N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 89072815) has the molecular formula C21H28F4N8O5 and a molecular weight of 548.50 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
PubChem CID89072815
Molecular FormulaC21H28F4N8O5
Molecular Weight548.50 g/mol
Exact Mass548.21
IUPAC NameN-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
SMILESNN/C=C(\N)CNCC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CCO1
InChIInChI=1S/C21H28F4N8O5/c22-15-5-13(32-11-14(38-21(32)36)9-29-20(35)19(24)25)6-16(23)18(15)31-1-2-33(37-4-3-31)17(34)10-28-7-12(26)8-30-27/h5-6,8,14,19,28,30H,1-4,7,9-11,26-27H2,(H,29,35)/b12-8-/t14-/m0/s1
InChIKeyUDAGHXOBKHTXBT-UNJUUPHPSA-N
XLogP-0.90
TPSA167.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide with MolForge

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Related Compounds

N-[[3-[3,5-difluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 76699270
5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(4-methylpiperazin-1-yl)-1,2,5-oxadiazepane-2-carboxamide
CID 76699342
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-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 90243676
[2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate
CID 76699313
2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 76699091
N-[[(5S)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 59531451
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
2,2-difluoro-N-[[3-[3-fluoro-4-[2-[2-(tetrazol-2-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 76698945
N-[[3-[4-[2-[2-[diazenyl(methanimidoyl)amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143551816
4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid
CID 76698929
(5S)-3-[3,5-difluoro-4-[2-(2-methylpropanoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
CID 148969065

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
The IUPAC name of N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (CID 89072815) is N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
The canonical SMILES for N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is NN/C=C(\N)CNCC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CCO1.
What is the InChIKey of N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
The InChIKey is UDAGHXOBKHTXBT-UNJUUPHPSA-N. The full InChI is InChI=1S/C21H28F4N8O5/c22-15-5-13(32-11-14(38-21(32)36)9-29-20(35)19(24)25)6-16(23)18(15)31-1-2-33(37-4-3-31)17(34)10-28-7-12(26)8-30-27/h5-6,8,14,19,28,30H,1-4,7,9-11,26-27H2,(H,29,35)/b12-8-/t14-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 548.50 g/mol, XLogP of -0.90, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 89072815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).