3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

About 3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167424997) has the molecular formula C26H34F3N5O5 and a molecular weight of 553.58 g/mol. Its IUPAC name is 3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name	3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID	167424997
Molecular Formula	C26H34F3N5O5
Molecular Weight	553.58 g/mol
Exact Mass	553.25
IUPAC Name	3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILES	CC1(C)NC(=O)[C@H](C[C@H](C#N)C2(C(N)=O)C3C4C=CC(C4)C3CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)O1
InChI	InChI=1S/C26H34F3N5O5/c1-23(2,3)18(32-22(38)26(27,28)29)20(36)34-11-15-12-6-7-13(8-12)17(15)25(34,21(31)37)14(10-30)9-16-19(35)33-24(4,5)39-16/h6-7,12-18H,8-9,11H2,1-5H3,(H2,31,37)(H,32,38)(H,33,35)/t12?,13?,14-,15?,16+,17?,18-,25?/m1/s1
InChIKey	MWGVUUYNNQXVGI-QSNBLEQSSA-N
XLogP	1.37
TPSA	154.62 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of 3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167424997) is 3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

What is the SMILES notation for 3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The canonical SMILES for 3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC1(C)NC(=O)[C@H](C[C@H](C#N)C2(C(N)=O)C3C4C=CC(C4)C3CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)O1.

What is the InChIKey of 3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is MWGVUUYNNQXVGI-QSNBLEQSSA-N. The full InChI is InChI=1S/C26H34F3N5O5/c1-23(2,3)18(32-22(38)26(27,28)29)20(36)34-11-15-12-6-7-13(8-12)17(15)25(34,21(31)37)14(10-30)9-16-19(35)33-24(4,5)39-16/h6-7,12-18H,8-9,11H2,1-5H3,(H2,31,37)(H,32,38)(H,33,35)/t12?,13?,14-,15?,16+,17?,18-,25?/m1/s1.

What are the key properties of 3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 553.58 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167424997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).