(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H34F3N5O5S — CID 162396451

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)C3CCCCC3)C[C@@H]21
InChIInChI=1S/C24H34F3N5O5S/c1-23(2)16-12-32(19(17(16)23)21(34)30-15(11-28)10-14-8-9-29-20(14)33)22(35)18(13-6-4-3-5-7-13)31-38(36,37)24(25,26)27/h13-19,31H,3-10,12H2,1-2H3,(H,29,33)(H,30,34)/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyVKELCWVLNDHDSK-DYKIIFRCSA-N
MW561.63 g/mol
LogP1.39
Rot. Bonds8

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 162396451) has the molecular formula C24H34F3N5O5S and a molecular weight of 561.63 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID162396451
Molecular FormulaC24H34F3N5O5S
Molecular Weight561.63 g/mol
Exact Mass561.22
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)C3CCCCC3)C[C@@H]21
InChIInChI=1S/C24H34F3N5O5S/c1-23(2)16-12-32(19(17(16)23)21(34)30-15(11-28)10-14-8-9-29-20(14)33)22(35)18(13-6-4-3-5-7-13)31-38(36,37)24(25,26)27/h13-19,31H,3-10,12H2,1-2H3,(H,29,33)(H,30,34)/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyVKELCWVLNDHDSK-DYKIIFRCSA-N
XLogP1.39
TPSA148.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-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
US11358953, Example 25
CID 162712460
Nirmatrelvir Impurity 31
CID 168290284
WO2021250648, Example 89
CID 162396453
US11351149, Example 86
CID 163283236
US11351149, Example 97
CID 163283243
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163362001
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157194

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 162396451) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)C3CCCCC3)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is VKELCWVLNDHDSK-DYKIIFRCSA-N. The full InChI is InChI=1S/C24H34F3N5O5S/c1-23(2)16-12-32(19(17(16)23)21(34)30-15(11-28)10-14-8-9-29-20(14)33)22(35)18(13-6-4-3-5-7-13)31-38(36,37)24(25,26)27/h13-19,31H,3-10,12H2,1-2H3,(H,29,33)(H,30,34)/t14-,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclohexyl-2-(trifluoromethylsulfonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 162396451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).