(1R,2S,3S,6R,7S)-N-[(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

C26H34F3N5O5 — CID 166466624

IUPAC(1R,2S,3S,6R,7S)-N-[(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
SMILESCC1(C)NC(=O)[C@H](C[C@@H](C#N)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]2C=C[C@H]3C2)O1
InChIInChI=1S/C26H34F3N5O5/c1-24(2,3)19(32-23(38)26(27,28)29)22(37)34-11-15-12-6-7-13(8-12)17(15)18(34)21(36)31-14(10-30)9-16-20(35)33-25(4,5)39-16/h6-7,12-19H,8-9,11H2,1-5H3,(H,31,36)(H,32,38)(H,33,35)/t12-,13+,14+,15-,16+,17+,18+,19-/m1/s1
InChIKeyAHBXKGTZYDXAER-BHJYBLPNSA-N
MW553.58 g/mol
LogP1.38
Rot. Bonds6

About (1R,2S,3S,6R,7S)-N-[(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

(1R,2S,3S,6R,7S)-N-[(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 166466624) has the molecular formula C26H34F3N5O5 and a molecular weight of 553.58 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(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(1R,2S,3S,6R,7S)-N-[(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 CID166466624
Molecular FormulaC26H34F3N5O5
Molecular Weight553.58 g/mol
Exact Mass553.25
IUPAC Name(1R,2S,3S,6R,7S)-N-[(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
SMILESCC1(C)NC(=O)[C@H](C[C@@H](C#N)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]2C=C[C@H]3C2)O1
InChIInChI=1S/C26H34F3N5O5/c1-24(2,3)19(32-23(38)26(27,28)29)22(37)34-11-15-12-6-7-13(8-12)17(15)18(34)21(36)31-14(10-30)9-16-20(35)33-25(4,5)39-16/h6-7,12-19H,8-9,11H2,1-5H3,(H,31,36)(H,32,38)(H,33,35)/t12-,13+,14+,15-,16+,17+,18+,19-/m1/s1
InChIKeyAHBXKGTZYDXAER-BHJYBLPNSA-N
XLogP1.38
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7S)-N-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-N-[(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 (1R,2S,3S,6R,7S)-N-[(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 166466624) is (1R,2S,3S,6R,7S)-N-[(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 (1R,2S,3S,6R,7S)-N-[(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 (1R,2S,3S,6R,7S)-N-[(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)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]2C=C[C@H]3C2)O1.
What is the InChIKey of (1R,2S,3S,6R,7S)-N-[(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 AHBXKGTZYDXAER-BHJYBLPNSA-N. The full InChI is InChI=1S/C26H34F3N5O5/c1-24(2,3)19(32-23(38)26(27,28)29)22(37)34-11-15-12-6-7-13(8-12)17(15)18(34)21(36)31-14(10-30)9-16-20(35)33-25(4,5)39-16/h6-7,12-19H,8-9,11H2,1-5H3,(H,31,36)(H,32,38)(H,33,35)/t12-,13+,14+,15-,16+,17+,18+,19-/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-N-[(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?
(1R,2S,3S,6R,7S)-N-[(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 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-N-[(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 166466624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).