tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate

C23H32F2N4O5 — CID 167425072

IUPACtert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)[C@H]1[C@@H]3C1(F)F
InChIInChI=1S/C23H32F2N4O5/c1-22(2,3)34-21(33)29-8-12-10-7-11(16-15(10)23(16,24)25)14(12)17(29)20(32)28-13(18(26)30)6-9-4-5-27-19(9)31/h9-17H,4-8H2,1-3H3,(H2,26,30)(H,27,31)(H,28,32)/t9-,10+,11-,12+,13-,14-,15+,16-,17-/m0/s1
InChIKeyJKYXAIHKVAONQZ-UOGYTDNVSA-N
MW482.53 g/mol
LogP0.87
Rot. Bonds5

About tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate

tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate (PubChem CID 167425072) has the molecular formula C23H32F2N4O5 and a molecular weight of 482.53 g/mol. Its IUPAC name is tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate
PubChem CID167425072
Molecular FormulaC23H32F2N4O5
Molecular Weight482.53 g/mol
Exact Mass482.23
IUPAC Nametert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)[C@H]1[C@@H]3C1(F)F
InChIInChI=1S/C23H32F2N4O5/c1-22(2,3)34-21(33)29-8-12-10-7-11(16-15(10)23(16,24)25)14(12)17(29)20(32)28-13(18(26)30)6-9-4-5-27-19(9)31/h9-17H,4-8H2,1-3H3,(H2,26,30)(H,27,31)(H,28,32)/t9-,10+,11-,12+,13-,14-,15+,16-,17-/m0/s1
InChIKeyJKYXAIHKVAONQZ-UOGYTDNVSA-N
XLogP0.87
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,3aR,6R,7S,7aR)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 174170154
tert-butyl (2S,4R)-2-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 164701803
tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171088155
tert-butyl N-[1-[(1R,2S,5S)-2-[[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 170165831
tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 170195521
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-(oxetane-3-carbonylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424899
tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate
CID 175458562
tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171088226
tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-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 175856051
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 177280011
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466498
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466282

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate?
The IUPAC name of tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate (CID 167425072) is tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)[C@H]1[C@@H]3C1(F)F.
What is the InChIKey of tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate?
The InChIKey is JKYXAIHKVAONQZ-UOGYTDNVSA-N. The full InChI is InChI=1S/C23H32F2N4O5/c1-22(2,3)34-21(33)29-8-12-10-7-11(16-15(10)23(16,24)25)14(12)17(29)20(32)28-13(18(26)30)6-9-4-5-27-19(9)31/h9-17H,4-8H2,1-3H3,(H2,26,30)(H,27,31)(H,28,32)/t9-,10+,11-,12+,13-,14-,15+,16-,17-/m0/s1.
What are the key properties of tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate?
tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate is sourced from PubChem (CID 167425072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).