5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

C21H30F3N3O5 — CID 167333880

IUPAC5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)N1CC2(CC1C(N)=O)CC2[C@H](C[C@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C21H30F3N3O5/c1-2-3-4-17(29)27-11-20(9-15(27)18(25)30)8-14(20)13(7-12-5-6-26-19(12)31)16(28)10-32-21(22,23)24/h12-15H,2-11H2,1H3,(H2,25,30)(H,26,31)/t12-,13+,14?,15?,20?/m1/s1/i1D3,2D2,3D2,4D2
InChIKeyNWOYILWRHVCYGU-VLCJAEMKSA-N
MW470.54 g/mol
LogP1.52
Rot. Bonds11

About 5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 167333880) has the molecular formula C21H30F3N3O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is 5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID167333880
Molecular FormulaC21H30F3N3O5
Molecular Weight470.54 g/mol
Exact Mass470.27
IUPAC Name5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)N1CC2(CC1C(N)=O)CC2[C@H](C[C@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C21H30F3N3O5/c1-2-3-4-17(29)27-11-20(9-15(27)18(25)30)8-14(20)13(7-12-5-6-26-19(12)31)16(28)10-32-21(22,23)24/h12-15H,2-11H2,1H3,(H2,25,30)(H,26,31)/t12-,13+,14?,15?,20?/m1/s1/i1D3,2D2,3D2,4D2
InChIKeyNWOYILWRHVCYGU-VLCJAEMKSA-N
XLogP1.52
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

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Related Compounds

2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 167333811
(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-(5,5,5-trideuteriopentanoyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170510
3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide
CID 167333903
(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-(2,2,2-trideuterioacetyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170649
(2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide
CID 171108462
1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 167333819
(3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride
CID 166170193
2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxamide
CID 167333931
(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166169858
(6S)-5-hexanoyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170587
5-methyl-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170742
(6S)-5-but-3-enoyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170506

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of 5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 167333880) is 5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for 5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for 5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)N1CC2(CC1C(N)=O)CC2[C@H](C[C@H]1CCNC1=O)C(=O)COC(F)(F)F.
What is the InChIKey of 5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is NWOYILWRHVCYGU-VLCJAEMKSA-N. The full InChI is InChI=1S/C21H30F3N3O5/c1-2-3-4-17(29)27-11-20(9-15(27)18(25)30)8-14(20)13(7-12-5-6-26-19(12)31)16(28)10-32-21(22,23)24/h12-15H,2-11H2,1H3,(H2,25,30)(H,26,31)/t12-,13+,14?,15?,20?/m1/s1/i1D3,2D2,3D2,4D2.
What are the key properties of 5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 1.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 167333880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).