dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate

C30H38F3N3O5 — CID 87331646

About dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate

dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 87331646) has the molecular formula C30H38F3N3O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 87331646
• Molecular Formula: C30H38F3N3O5
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.28
• IUPAC Name: dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)[NH+](C)C)c1ncc(-c2ccc3ccccc3c2)o1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H37N3O3.C2HF3O2/c1-6-23(32)14-8-7-9-15-24(30-27(33)28(2,3)31(4)5)26-29-19-25(34-26)22-17-16-20-12-10-11-13-21(20)18-22;3-2(4,5)1(6)7/h10-13,16-19,24H,6-9,14-15H2,1-5H3,(H,30,33);(H,6,7)/t24-;/m0./s1
• InChIKey: TZXCLDKHPWQNDX-JIDHJSLPSA-N
• XLogP: 3.80
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate (CID 87331646) is dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)[NH+](C)C)c1ncc(-c2ccc3ccccc3c2)o1.O=C([O-])C(F)(F)F.

What is the InChIKey of dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?

The InChIKey is TZXCLDKHPWQNDX-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H37N3O3.C2HF3O2/c1-6-23(32)14-8-7-9-15-24(30-27(33)28(2,3)31(4)5)26-29-19-25(34-26)22-17-16-20-12-10-11-13-21(20)18-22;3-2(4,5)1(6)7/h10-13,16-19,24H,6-9,14-15H2,1-5H3,(H,30,33);(H,6,7)/t24-;/m0./s1.

What are the key properties of dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?

dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 577.64 g/mol, XLogP of 3.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).