(2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid

C25H24F3N3O5 — CID 155317578

About (2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid

(2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (PubChem CID 155317578) has the molecular formula C25H24F3N3O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is (2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
• PubChem CID: 155317578
• Molecular Formula: C25H24F3N3O5
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.17
• IUPAC Name: (2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
• SMILES: CC(C(NC(=O)c1ccccc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)C(F)(F)F
• InChI: InChI=1S/C25H24F3N3O5/c1-13(25(26,27)28)19(30-21(32)15-6-3-2-4-7-15)22(33)29-17-11-10-14-8-5-9-16-12-18(24(35)36)31(20(14)16)23(17)34/h2-9,13,17-19H,10-12H2,1H3,(H,29,33)(H,30,32)(H,35,36)/t13?,17-,18-,19?/m0/s1
• InChIKey: FUKKVDOGYNTLTP-BHJVWRQASA-N
• XLogP: 2.46
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?

The IUPAC name of (2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (CID 155317578) is (2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid.

What is the SMILES notation for (2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?

The canonical SMILES for (2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is CC(C(NC(=O)c1ccccc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)C(F)(F)F.

What is the InChIKey of (2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?

The InChIKey is FUKKVDOGYNTLTP-BHJVWRQASA-N. The full InChI is InChI=1S/C25H24F3N3O5/c1-13(25(26,27)28)19(30-21(32)15-6-3-2-4-7-15)22(33)29-17-11-10-14-8-5-9-16-12-18(24(35)36)31(20(14)16)23(17)34/h2-9,13,17-19H,10-12H2,1H3,(H,29,33)(H,30,32)(H,35,36)/t13?,17-,18-,19?/m0/s1.

What are the key properties of (2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?

(2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid has a molecular weight of 503.48 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is sourced from PubChem (CID 155317578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).