methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C22H32F3N5O5 — CID 167278834

IUPACmethyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(C)NC1=O)C(C)(C)C
InChIInChI=1S/C22H32F3N5O5/c1-11-6-12(17(31)27-11)7-14(9-26)28-18(32)15-8-13(22(23,24)25)10-30(15)19(33)16(21(2,3)4)29-20(34)35-5/h11-16H,6-8,10H2,1-5H3,(H,27,31)(H,28,32)(H,29,34)/t11?,12-,13+,14-,15-,16?/m0/s1
InChIKeyOVDQOWDTLREQTM-FSGNTSDLSA-N
MW503.52 g/mol
LogP1.46
Rot. Bonds6

About methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 167278834) has the molecular formula C22H32F3N5O5 and a molecular weight of 503.52 g/mol. Its IUPAC name is methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID167278834
Molecular FormulaC22H32F3N5O5
Molecular Weight503.52 g/mol
Exact Mass503.24
IUPAC Namemethyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(C)NC1=O)C(C)(C)C
InChIInChI=1S/C22H32F3N5O5/c1-11-6-12(17(31)27-11)7-14(9-26)28-18(32)15-8-13(22(23,24)25)10-30(15)19(33)16(21(2,3)4)29-20(34)35-5/h11-16H,6-8,10H2,1-5H3,(H,27,31)(H,28,32)(H,29,34)/t11?,12-,13+,14-,15-,16?/m0/s1
InChIKeyOVDQOWDTLREQTM-FSGNTSDLSA-N
XLogP1.46
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Nirmatrelvir
CID 155903259
Ibuzatrelvir
CID 163362000
WO2021250648, Example 79
CID 162396443
(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
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 163362007
Nirmatrelvir Impurity 31
CID 168290284
WO2021250648, Example 80
CID 162396444
(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
US11351149, Example 77
CID 165112402
US11351149, Example 95
CID 165112406
(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
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167331698

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 167278834) is methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(C)NC1=O)C(C)(C)C.
What is the InChIKey of methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OVDQOWDTLREQTM-FSGNTSDLSA-N. The full InChI is InChI=1S/C22H32F3N5O5/c1-11-6-12(17(31)27-11)7-14(9-26)28-18(32)15-8-13(22(23,24)25)10-30(15)19(33)16(21(2,3)4)29-20(34)35-5/h11-16H,6-8,10H2,1-5H3,(H,27,31)(H,28,32)(H,29,34)/t11?,12-,13+,14-,15-,16?/m0/s1.
What are the key properties of methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 503.52 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-5-methyl-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 167278834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).