1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H34F3N5O4 — CID 167338845

IUPAC1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C(C)(C)C2([C@@H](C#N)C[C@H]2CCNC2=O)C1C(N)=O
InChIInChI=1S/C24H34F3N5O4/c1-21(2,3)9-14(31-20(36)24(25,26)27)19(35)32-11-15-22(4,5)23(15,16(32)17(29)33)13(10-28)8-12-6-7-30-18(12)34/h12-16H,6-9,11H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)/t12-,13-,14+,15?,16?,23?/m1/s1
InChIKeyUHOQDEGPJVFVCN-GCQXINPESA-N
MW513.56 g/mol
LogP1.47
Rot. Bonds7

About 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167338845) has the molecular formula C24H34F3N5O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167338845
Molecular FormulaC24H34F3N5O4
Molecular Weight513.56 g/mol
Exact Mass513.26
IUPAC Name1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C(C)(C)C2([C@@H](C#N)C[C@H]2CCNC2=O)C1C(N)=O
InChIInChI=1S/C24H34F3N5O4/c1-21(2,3)9-14(31-20(36)24(25,26)27)19(35)32-11-15-22(4,5)23(15,16(32)17(29)33)13(10-28)8-12-6-7-30-18(12)34/h12-16H,6-9,11H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)/t12-,13-,14+,15?,16?,23?/m1/s1
InChIKeyUHOQDEGPJVFVCN-GCQXINPESA-N
XLogP1.47
TPSA145.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

Nirmatrelvir
CID 155903259
WO2021250648, Example 79
CID 162396443
WO2021250648, Example 1
CID 162396372
WO2021250648, Example 78
CID 162396442
WO2021250648, Example 87
CID 162396451
WO2021250648, Example 88
CID 162396452
WO2021250648, Example 94
CID 162396458
(1R,2S,5S)-N-((R)-1-Cyano-2-((S)-2-oxopyrrolidin-3-yl)ethyl)-3-((S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162396459
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162685338
US11358953, Example 25
CID 162712460
US11358953, Example 27
CID 162712462
US11358953, Example 28
CID 162712482

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167338845) is 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C(C)(C)C2([C@@H](C#N)C[C@H]2CCNC2=O)C1C(N)=O.
What is the InChIKey of 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UHOQDEGPJVFVCN-GCQXINPESA-N. The full InChI is InChI=1S/C24H34F3N5O4/c1-21(2,3)9-14(31-20(36)24(25,26)27)19(35)32-11-15-22(4,5)23(15,16(32)17(29)33)13(10-28)8-12-6-7-30-18(12)34/h12-16H,6-9,11H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)/t12-,13-,14+,15?,16?,23?/m1/s1.
What are the key properties of 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167338845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).