tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate

C28H43F2N5O6 — CID 175856021

IUPACtert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC1)C(=O)N1[C@H]2CC[C@@H]([C@@H]1C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O)C(F)(F)C2
InChIInChI=1S/C28H43F2N5O6/c1-27(2,3)41-26(40)34-20(12-15-6-4-7-15)25(39)35-17-9-10-18(28(29,30)14-17)21(35)24(38)33-19(22(31)36)13-16-8-5-11-32-23(16)37/h15-21H,4-14H2,1-3H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,40)/t16-,17-,18-,19-,20-,21+/m0/s1
InChIKeyVKISYZJIBXTQHO-HXIANDDZSA-N
MW583.68 g/mol
LogP1.97
Rot. Bonds9

About tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate (PubChem CID 175856021) has the molecular formula C28H43F2N5O6 and a molecular weight of 583.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate
PubChem CID175856021
Molecular FormulaC28H43F2N5O6
Molecular Weight583.68 g/mol
Exact Mass583.32
IUPAC Nametert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC1)C(=O)N1[C@H]2CC[C@@H]([C@@H]1C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O)C(F)(F)C2
InChIInChI=1S/C28H43F2N5O6/c1-27(2,3)41-26(40)34-20(12-15-6-4-7-15)25(39)35-17-9-10-18(28(29,30)14-17)21(35)24(38)33-19(22(31)36)13-16-8-5-11-32-23(16)37/h15-21H,4-14H2,1-3H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,40)/t16-,17-,18-,19-,20-,21+/m0/s1
InChIKeyVKISYZJIBXTQHO-HXIANDDZSA-N
XLogP1.97
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate (CID 175856021) is tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCC1)C(=O)N1[C@H]2CC[C@@H]([C@@H]1C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O)C(F)(F)C2.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate?
The InChIKey is VKISYZJIBXTQHO-HXIANDDZSA-N. The full InChI is InChI=1S/C28H43F2N5O6/c1-27(2,3)41-26(40)34-20(12-15-6-4-7-15)25(39)35-17-9-10-18(28(29,30)14-17)21(35)24(38)33-19(22(31)36)13-16-8-5-11-32-23(16)37/h15-21H,4-14H2,1-3H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,40)/t16-,17-,18-,19-,20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate has a molecular weight of 583.68 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175856021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).