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

C25H26FN3O5 — CID 155317295

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

(2S,11S)-11-[[(2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (PubChem CID 155317295) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-[(3-fluorobenzoyl)amino]-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-[[(2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
• PubChem CID: 155317295
• Molecular Formula: C25H26FN3O5
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.19
• IUPAC Name: (2S,11S)-11-[[(2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)c1cccc(F)c1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
• InChI: InChI=1S/C25H26FN3O5/c1-13(2)20(28-22(30)16-7-4-8-17(26)11-16)23(31)27-18-10-9-14-5-3-6-15-12-19(25(33)34)29(21(14)15)24(18)32/h3-8,11,13,18-20H,9-10,12H2,1-2H3,(H,27,31)(H,28,30)(H,33,34)/t18-,19-,20-/m0/s1
• InChIKey: DEIVSESIWKEDTO-UFYCRDLUSA-N
• XLogP: 2.05
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S)-2-[(3-fluorobenzoyl)amino]-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-[[(2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (CID 155317295) is (2S,11S)-11-[[(2S)-2-[(3-fluorobenzoyl)amino]-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-[[(2S)-2-[(3-fluorobenzoyl)amino]-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-[[(2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is CC(C)[C@H](NC(=O)c1cccc(F)c1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3.

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

The InChIKey is DEIVSESIWKEDTO-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-13(2)20(28-22(30)16-7-4-8-17(26)11-16)23(31)27-18-10-9-14-5-3-6-15-12-19(25(33)34)29(21(14)15)24(18)32/h3-8,11,13,18-20H,9-10,12H2,1-2H3,(H,27,31)(H,28,30)(H,33,34)/t18-,19-,20-/m0/s1.

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

(2S,11S)-11-[[(2S)-2-[(3-fluorobenzoyl)amino]-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 467.50 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-11-[[(2S)-2-[(3-fluorobenzoyl)amino]-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 155317295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).