(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C26H32F5N5O5 — CID 166466415

IUPAC(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1OCCNC1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C26H32F5N5O5/c1-24(2,3)19(35-23(40)25(27,28)26(29,30)31)22(39)36-11-15-12-4-5-13(8-12)17(15)18(36)21(38)34-14(10-32)9-16-20(37)33-6-7-41-16/h4-5,12-19H,6-9,11H2,1-3H3,(H,33,37)(H,34,38)(H,35,40)/t12-,13+,14+,15-,16+,17+,18+,19-/m1/s1
InChIKeyMOYROVJBJNCGNS-BHJYBLPNSA-N
MW589.56 g/mol
LogP1.28
Rot. Bonds7

About (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 166466415) has the molecular formula C26H32F5N5O5 and a molecular weight of 589.56 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)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-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID166466415
Molecular FormulaC26H32F5N5O5
Molecular Weight589.56 g/mol
Exact Mass589.23
IUPAC Name(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1OCCNC1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C26H32F5N5O5/c1-24(2,3)19(35-23(40)25(27,28)26(29,30)31)22(39)36-11-15-12-4-5-13(8-12)17(15)18(36)21(38)34-14(10-32)9-16-20(37)33-6-7-41-16/h4-5,12-19H,6-9,11H2,1-3H3,(H,33,37)(H,34,38)(H,35,40)/t12-,13+,14+,15-,16+,17+,18+,19-/m1/s1
InChIKeyMOYROVJBJNCGNS-BHJYBLPNSA-N
XLogP1.28
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.56
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)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-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)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-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 166466415) is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)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-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)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-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1OCCNC1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is MOYROVJBJNCGNS-BHJYBLPNSA-N. The full InChI is InChI=1S/C26H32F5N5O5/c1-24(2,3)19(35-23(40)25(27,28)26(29,30)31)22(39)36-11-15-12-4-5-13(8-12)17(15)18(36)21(38)34-14(10-32)9-16-20(37)33-6-7-41-16/h4-5,12-19H,6-9,11H2,1-3H3,(H,33,37)(H,34,38)(H,35,40)/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-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 589.56 g/mol, XLogP of 1.28, 7 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-[(2S)-3-oxomorpholin-2-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 166466415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).