tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate

C20H34F3N3O5 — CID 123659156

IUPACtert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate
SMILESCCCC(F)(CC)CC(NC(=O)OC(C)(C)C)C(=O)NC1(C(O)C(N)=O)CC(F)(F)C1
InChIInChI=1S/C20H34F3N3O5/c1-6-8-18(21,7-2)9-12(25-16(30)31-17(3,4)5)15(29)26-19(13(27)14(24)28)10-20(22,23)11-19/h12-13,27H,6-11H2,1-5H3,(H2,24,28)(H,25,30)(H,26,29)
InChIKeySBRSMZIJRJSYDQ-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.32
Rot. Bonds10

About tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate (PubChem CID 123659156) has the molecular formula C20H34F3N3O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate
PubChem CID123659156
Molecular FormulaC20H34F3N3O5
Molecular Weight453.50 g/mol
Exact Mass453.25
IUPAC Nametert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate
SMILESCCCC(F)(CC)CC(NC(=O)OC(C)(C)C)C(=O)NC1(C(O)C(N)=O)CC(F)(F)C1
InChIInChI=1S/C20H34F3N3O5/c1-6-8-18(21,7-2)9-12(25-16(30)31-17(3,4)5)15(29)26-19(13(27)14(24)28)10-20(22,23)11-19/h12-13,27H,6-11H2,1-5H3,(H2,24,28)(H,25,30)(H,26,29)
InChIKeySBRSMZIJRJSYDQ-UHFFFAOYSA-N
XLogP2.32
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(3,3-difluoro-1-oxamoylcyclobutyl)amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl]carbamate
CID 54768003
[(2S)-1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3-fluorocyclobutyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 90269154
tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate
CID 53258913
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
tert-butyl N-(1-amino-2-hydroxy-1-oxopentan-3-yl)carbamate
CID 143352872
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
ethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 163278641
tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 58350179
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate (CID 123659156) is tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate is CCCC(F)(CC)CC(NC(=O)OC(C)(C)C)C(=O)NC1(C(O)C(N)=O)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate?
The InChIKey is SBRSMZIJRJSYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3N3O5/c1-6-8-18(21,7-2)9-12(25-16(30)31-17(3,4)5)15(29)26-19(13(27)14(24)28)10-20(22,23)11-19/h12-13,27H,6-11H2,1-5H3,(H2,24,28)(H,25,30)(H,26,29).
What are the key properties of tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate has a molecular weight of 453.50 g/mol, XLogP of 2.32, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]amino]-4-ethyl-4-fluoro-1-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 123659156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).