(2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid

C22H28F3N3O4 — CID 67774225

About (2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 67774225) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67774225
• Molecular Formula: C22H28F3N3O4
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.20
• IUPAC Name: (2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid
• SMILES: CC[C@@H](/C=C/C(=O)N1[C@@H]2CC[C@H]1c1ccccc12)NC(=O)[C@@H](N)CC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N3O2.C2HF3O2/c1-3-13(22-20(25)16(21)4-2)9-12-19(24)23-17-10-11-18(23)15-8-6-5-7-14(15)17;3-2(4,5)1(6)7/h5-9,12-13,16-18H,3-4,10-11,21H2,1-2H3,(H,22,25);(H,6,7)/b12-9+;/t13-,16-,17-,18+;/m0./s1
• InChIKey: JWJYBMGWOZILMR-LJOZFCSHSA-N
• XLogP: 3.23
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid (CID 67774225) is (2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid is CC[C@@H](/C=C/C(=O)N1[C@@H]2CC[C@H]1c1ccccc12)NC(=O)[C@@H](N)CC.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid?

The InChIKey is JWJYBMGWOZILMR-LJOZFCSHSA-N. The full InChI is InChI=1S/C20H27N3O2.C2HF3O2/c1-3-13(22-20(25)16(21)4-2)9-12-19(24)23-17-10-11-18(23)15-8-6-5-7-14(15)17;3-2(4,5)1(6)7/h5-9,12-13,16-18H,3-4,10-11,21H2,1-2H3,(H,22,25);(H,6,7)/b12-9+;/t13-,16-,17-,18+;/m0./s1.

What are the key properties of (2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 455.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67774225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).