(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H33F6N5O4 — CID 168993722

IUPAC(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C=C(C(F)(F)F)C(F)(F)F)C(=O)N1CC2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C26H33F6N5O4/c1-23(2,3)19(36-16(38)9-15(25(27,28)29)26(30,31)32)22(41)37-11-14-17(24(14,4)5)18(37)21(40)35-13(10-33)8-12-6-7-34-20(12)39/h9,12-14,17-19H,6-8,11H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/t12-,13-,14?,17-,18-,19+/m0/s1
InChIKeyOVEIWXIHNCENSV-NZCHVIKUSA-N
MW593.57 g/mol
LogP2.59
Rot. Bonds7

About (1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 168993722) has the molecular formula C26H33F6N5O4 and a molecular weight of 593.57 g/mol. Its IUPAC name is (1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID168993722
Molecular FormulaC26H33F6N5O4
Molecular Weight593.57 g/mol
Exact Mass593.24
IUPAC Name(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C=C(C(F)(F)F)C(F)(F)F)C(=O)N1CC2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C26H33F6N5O4/c1-23(2,3)19(36-16(38)9-15(25(27,28)29)26(30,31)32)22(41)37-11-14-17(24(14,4)5)18(37)21(40)35-13(10-33)8-12-6-7-34-20(12)39/h9,12-14,17-19H,6-8,11H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/t12-,13-,14?,17-,18-,19+/m0/s1
InChIKeyOVEIWXIHNCENSV-NZCHVIKUSA-N
XLogP2.59
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.57
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

Nirmatrelvir
CID 155903259
WO2021250648, Example 1
CID 162396372
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 27
CID 162712462
US11358953, Example 28
CID 162712482
US11358953, Example 26
CID 162712489
US11358953, Example 29
CID 162712498
Nirmatrelvir Impurity 31
CID 168290284
WO2021250648, Example 89
CID 162396453

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 168993722) is (1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)C=C(C(F)(F)F)C(F)(F)F)C(=O)N1CC2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C.
What is the InChIKey of (1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is OVEIWXIHNCENSV-NZCHVIKUSA-N. The full InChI is InChI=1S/C26H33F6N5O4/c1-23(2,3)19(36-16(38)9-15(25(27,28)29)26(30,31)32)22(41)37-11-14-17(24(14,4)5)18(37)21(40)35-13(10-33)8-12-6-7-34-20(12)39/h9,12-14,17-19H,6-8,11H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/t12-,13-,14?,17-,18-,19+/m0/s1.
What are the key properties of (1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 593.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 168993722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).