tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C37H51F3N8O7S — CID 146217949

IUPACtert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(C(=O)OC(C)(C)C)S(=O)(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C37H51F3N8O7S/c1-35(2,3)54-31(49)16-22-48(34(51)55-36(4,5)6)56(52,53)43-18-12-26-13-19-46(20-14-26)29-23-30(45-33(44-29)37(38,39)40)47-21-15-28(47)32(50)42-17-11-25-7-9-27(24-41)10-8-25/h7-10,23,26,28,43H,11-22H2,1-6H3,(H,42,50)/t28-/m0/s1
InChIKeyCHKBTZCGXLOMDS-NDEPHWFRSA-N
MW808.92 g/mol
LogP4.71
Rot. Bonds14

About tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 146217949) has the molecular formula C37H51F3N8O7S and a molecular weight of 808.92 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID146217949
Molecular FormulaC37H51F3N8O7S
Molecular Weight808.92 g/mol
Exact Mass808.36
IUPAC Nametert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(C(=O)OC(C)(C)C)S(=O)(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C37H51F3N8O7S/c1-35(2,3)54-31(49)16-22-48(34(51)55-36(4,5)6)56(52,53)43-18-12-26-13-19-46(20-14-26)29-23-30(45-33(44-29)37(38,39)40)47-21-15-28(47)32(50)42-17-11-25-7-9-27(24-41)10-8-25/h7-10,23,26,28,43H,11-22H2,1-6H3,(H,42,50)/t28-/m0/s1
InChIKeyCHKBTZCGXLOMDS-NDEPHWFRSA-N
XLogP4.71
TPSA187.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.92
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate
CID 145433533
(2R)-2-amino-3-[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethylamino]-3-oxopropane-1-sulfonic acid
CID 146233734
N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 146217787
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 158168644
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217779
(2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218086
3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid
CID 146233702
N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 146217783
methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate
CID 146218160
methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate
CID 146217595
ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate
CID 146824492
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 146217949) is tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC(C)(C)OC(=O)CCN(C(=O)OC(C)(C)C)S(=O)(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is CHKBTZCGXLOMDS-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H51F3N8O7S/c1-35(2,3)54-31(49)16-22-48(34(51)55-36(4,5)6)56(52,53)43-18-12-26-13-19-46(20-14-26)29-23-30(45-33(44-29)37(38,39)40)47-21-15-28(47)32(50)42-17-11-25-7-9-27(24-41)10-8-25/h7-10,23,26,28,43H,11-22H2,1-6H3,(H,42,50)/t28-/m0/s1.
What are the key properties of tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 808.92 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 146217949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).