tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate

C28H37FN6O6S — CID 88876099

IUPACtert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(CCS/C(=C/NO)NN)C(=O)OC(C)(C)C)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C28H37FN6O6S/c1-18(36)31-14-22-17-35(27(38)40-22)21-9-10-23(24(29)13-21)20-7-5-19(6-8-20)16-34(26(37)41-28(2,3)4)11-12-42-25(33-30)15-32-39/h5-10,13,15,22,32-33,39H,11-12,14,16-17,30H2,1-4H3,(H,31,36)/b25-15+/t22-/m0/s1
InChIKeyRAIIKVOMXNRQQQ-IBUSPFOHSA-N
MW604.71 g/mol
LogP3.67
Rot. Bonds12

About tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate

tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate (PubChem CID 88876099) has the molecular formula C28H37FN6O6S and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate
PubChem CID88876099
Molecular FormulaC28H37FN6O6S
Molecular Weight604.71 g/mol
Exact Mass604.25
IUPAC Nametert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(CCS/C(=C/NO)NN)C(=O)OC(C)(C)C)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C28H37FN6O6S/c1-18(36)31-14-22-17-35(27(38)40-22)21-9-10-23(24(29)13-21)20-7-5-19(6-8-20)16-34(26(37)41-28(2,3)4)11-12-42-25(33-30)15-32-39/h5-10,13,15,22,32-33,39H,11-12,14,16-17,30H2,1-4H3,(H,31,36)/b25-15+/t22-/m0/s1
InChIKeyRAIIKVOMXNRQQQ-IBUSPFOHSA-N
XLogP3.67
TPSA158.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[4-[[2-fluoroethyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11704439
N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11606808
tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 145082373
2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-methylamino]acetamide
CID 11407714
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-2-nitroethenyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24809592
N-[[(5S)-3-[3-fluoro-4-[4-[3-[5-(hydroxymethyl)furan-2-yl]propyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58045621
N-[[3-[3-fluoro-4-[4-[(E)-2-nitroethenyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69099044
tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate
CID 58721932
N-[[3-[4-[4-[2-[benzyl(methyl)amino]ethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 145082341
N-[[(5S)-3-[4-[4-[[(Z)-3-amino-2-hydrazinylprop-2-enyl]amino]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155016295
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl (NZ)-N-(aminomethylidene)-N'-methylcarbamimidothioate
CID 145082320
(2R)-N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-2-aminobutanamide
CID 11189943

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate (CID 88876099) is tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(CCS/C(=C/NO)NN)C(=O)OC(C)(C)C)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate?
The InChIKey is RAIIKVOMXNRQQQ-IBUSPFOHSA-N. The full InChI is InChI=1S/C28H37FN6O6S/c1-18(36)31-14-22-17-35(27(38)40-22)21-9-10-23(24(29)13-21)20-7-5-19(6-8-20)16-34(26(37)41-28(2,3)4)11-12-42-25(33-30)15-32-39/h5-10,13,15,22,32-33,39H,11-12,14,16-17,30H2,1-4H3,(H,31,36)/b25-15+/t22-/m0/s1.
What are the key properties of tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate?
tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate has a molecular weight of 604.71 g/mol, XLogP of 3.67, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-[(E)-1-hydrazinyl-2-(hydroxyamino)ethenyl]sulfanylethyl]carbamate is sourced from PubChem (CID 88876099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).