(3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C27H37F3N4O4 — CID 163501668

IUPAC(3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(C)[C@H](CC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCC2(CC2)NC1=O
InChIInChI=1S/C27H37F3N4O4/c1-25(2,3)19(12-20(35)27(28,29)30)24(38)34-14-16-5-4-6-18(16)21(34)23(37)32-17(13-31)11-15-7-8-26(9-10-26)33-22(15)36/h15-19,21H,4-12,14H2,1-3H3,(H,32,37)(H,33,36)/t15-,16-,17-,18-,19+,21-/m0/s1
InChIKeyCVGWDEGPBWSAJD-UMOCMGHHSA-N
MW538.61 g/mol
LogP3.25
Rot. Bonds7

About (3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163501668) has the molecular formula C27H37F3N4O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID163501668
Molecular FormulaC27H37F3N4O4
Molecular Weight538.61 g/mol
Exact Mass538.28
IUPAC Name(3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(C)[C@H](CC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCC2(CC2)NC1=O
InChIInChI=1S/C27H37F3N4O4/c1-25(2,3)19(12-20(35)27(28,29)30)24(38)34-14-16-5-4-6-18(16)21(34)23(37)32-17(13-31)11-15-7-8-26(9-10-26)33-22(15)36/h15-19,21H,4-12,14H2,1-3H3,(H,32,37)(H,33,36)/t15-,16-,17-,18-,19+,21-/m0/s1
InChIKeyCVGWDEGPBWSAJD-UMOCMGHHSA-N
XLogP3.25
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

2-(2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl)-N-[1-cyano-2-(5-oxo-4-azaspiro[2.5]octan-6-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163501667
(4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide
CID 163632534
(2S)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-4-cyclopentyl-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide
CID 166840392
(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167338881
(1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen
CID 167677667
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166840326
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466557
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481266
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481829
(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163739110
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481302
(2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide
CID 163680501

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163501668) is (3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC(C)(C)[C@H](CC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCC2(CC2)NC1=O.
What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is CVGWDEGPBWSAJD-UMOCMGHHSA-N. The full InChI is InChI=1S/C27H37F3N4O4/c1-25(2,3)19(12-20(35)27(28,29)30)24(38)34-14-16-5-4-6-18(16)21(34)23(37)32-17(13-31)11-15-7-8-26(9-10-26)33-22(15)36/h15-19,21H,4-12,14H2,1-3H3,(H,32,37)(H,33,36)/t15-,16-,17-,18-,19+,21-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 163501668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).