tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C28H34FN5O4S — CID 20788947

IUPACtert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1[C@H]2CN(c3ccc(N4C[C@H](CNC(N)=S)OC4=O)cc3F)C[C@@H]12
InChIInChI=1S/C28H34FN5O4S/c1-28(2,3)38-27(36)34(13-17-7-5-4-6-8-17)24-20-15-32(16-21(20)24)23-10-9-18(11-22(23)29)33-14-19(37-26(33)35)12-31-25(30)39/h4-11,19-21,24H,12-16H2,1-3H3,(H3,30,31,39)/t19-,20-,21+,24?/m0/s1
InChIKeyYLVOKYRDYIGDAE-BLZBECGYSA-N
MW555.68 g/mol
LogP3.86
Rot. Bonds7

About tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 20788947) has the molecular formula C28H34FN5O4S and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
PubChem CID20788947
Molecular FormulaC28H34FN5O4S
Molecular Weight555.68 g/mol
Exact Mass555.23
IUPAC Nametert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1[C@H]2CN(c3ccc(N4C[C@H](CNC(N)=S)OC4=O)cc3F)C[C@@H]12
InChIInChI=1S/C28H34FN5O4S/c1-28(2,3)38-27(36)34(13-17-7-5-4-6-8-17)24-20-15-32(16-21(20)24)23-10-9-18(11-22(23)29)33-14-19(37-26(33)35)12-31-25(30)39/h4-11,19-21,24H,12-16H2,1-3H3,(H3,30,31,39)/t19-,20-,21+,24?/m0/s1
InChIKeyYLVOKYRDYIGDAE-BLZBECGYSA-N
XLogP3.86
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771012
tert-butyl 3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771010
tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 20771030
[(5S)-3-[4-(4-ethylpiperidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 10762343
ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate
CID 139799588
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde
CID 91500548
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen
CID 162032093
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 71133108
benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate
CID 173211155

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 20788947) is tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C1[C@H]2CN(c3ccc(N4C[C@H](CNC(N)=S)OC4=O)cc3F)C[C@@H]12.
What is the InChIKey of tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The InChIKey is YLVOKYRDYIGDAE-BLZBECGYSA-N. The full InChI is InChI=1S/C28H34FN5O4S/c1-28(2,3)38-27(36)34(13-17-7-5-4-6-8-17)24-20-15-32(16-21(20)24)23-10-9-18(11-22(23)29)33-14-19(37-26(33)35)12-31-25(30)39/h4-11,19-21,24H,12-16H2,1-3H3,(H3,30,31,39)/t19-,20-,21+,24?/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 555.68 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 20788947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).