1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H34F3N5O5 — CID 167338935

IUPAC1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C(C)(C)C2([C@@H](C#N)C[C@@H]2CCCNC2=O)C1C(N)=O
InChIInChI=1S/C24H34F3N5O5/c1-21(2)14-11-32(19(35)15(22(3,4)37-5)31-20(36)24(25,26)27)16(17(29)33)23(14,21)13(10-28)9-12-7-6-8-30-18(12)34/h12-16H,6-9,11H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)/t12-,13+,14?,15+,16?,23?/m0/s1
InChIKeyHIUSFERCRKONEP-FVZWKTSFSA-N
MW529.56 g/mol
LogP0.85
Rot. Bonds8

About 1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167338935) has the molecular formula C24H34F3N5O5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167338935
Molecular FormulaC24H34F3N5O5
Molecular Weight529.56 g/mol
Exact Mass529.25
IUPAC Name1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C(C)(C)C2([C@@H](C#N)C[C@@H]2CCCNC2=O)C1C(N)=O
InChIInChI=1S/C24H34F3N5O5/c1-21(2)14-11-32(19(35)15(22(3,4)37-5)31-20(36)24(25,26)27)16(17(29)33)23(14,21)13(10-28)9-12-7-6-8-30-18(12)34/h12-16H,6-9,11H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)/t12-,13+,14?,15+,16?,23?/m0/s1
InChIKeyHIUSFERCRKONEP-FVZWKTSFSA-N
XLogP0.85
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of 1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167338935) is 1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for 1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for 1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is COC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C(C)(C)C2([C@@H](C#N)C[C@@H]2CCCNC2=O)C1C(N)=O.
What is the InChIKey of 1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is HIUSFERCRKONEP-FVZWKTSFSA-N. The full InChI is InChI=1S/C24H34F3N5O5/c1-21(2)14-11-32(19(35)15(22(3,4)37-5)31-20(36)24(25,26)27)16(17(29)33)23(14,21)13(10-28)9-12-7-6-8-30-18(12)34/h12-16H,6-9,11H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)/t12-,13+,14?,15+,16?,23?/m0/s1.
What are the key properties of 1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167338935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).