(6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide

C22H30F3N5O4 — CID 168870655

IUPAC(6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H30F3N5O4/c1-20(2,3)15(29-19(34)22(23,24)25)18(33)30-11-21(5-6-21)9-14(30)17(32)28-13(10-26)8-12-4-7-27-16(12)31/h12-15H,4-9,11H2,1-3H3,(H,27,31)(H,28,32)(H,29,34)/t12-,13-,14-,15+/m0/s1
InChIKeyQWOALMVPEQWBTM-ZQDZILKHSA-N
MW485.51 g/mol
LogP1.00
Rot. Bonds6

About (6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 168870655) has the molecular formula C22H30F3N5O4 and a molecular weight of 485.51 g/mol. Its IUPAC name is (6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID168870655
Molecular FormulaC22H30F3N5O4
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name(6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H30F3N5O4/c1-20(2,3)15(29-19(34)22(23,24)25)18(33)30-11-21(5-6-21)9-14(30)17(32)28-13(10-26)8-12-4-7-27-16(12)31/h12-15H,4-9,11H2,1-3H3,(H,27,31)(H,28,32)(H,29,34)/t12-,13-,14-,15+/m0/s1
InChIKeyQWOALMVPEQWBTM-ZQDZILKHSA-N
XLogP1.00
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

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Related Compounds

Nirmatrelvir
CID 155903259
Ibuzatrelvir
CID 163362000
N-[(3S,5S)-5-{[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]carbonyl}pyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 23645915
2-[(2S,3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-methylpyrrolidin-3-yl]-N,N-dimethylacetamide
CID 11415118
2-((3R,5S)-5-{[(2S)-2-cyano-1-pyrrolidinyl]carbonyl}-3-pyrrolidinyl)-N,N-dimethylacetamide
CID 44429609
WO2021250648, Example 1
CID 162396372
WO2021250648, Example 78
CID 162396442
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

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 168870655) is (6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is QWOALMVPEQWBTM-ZQDZILKHSA-N. The full InChI is InChI=1S/C22H30F3N5O4/c1-20(2,3)15(29-19(34)22(23,24)25)18(33)30-11-21(5-6-21)9-14(30)17(32)28-13(10-26)8-12-4-7-27-16(12)31/h12-15H,4-9,11H2,1-3H3,(H,27,31)(H,28,32)(H,29,34)/t12-,13-,14-,15+/m0/s1.
What are the key properties of (6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?
(6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 168870655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).