(7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate

C31H33F3N4O4 — CID 87331466

About (7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate

(7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate (PubChem CID 87331466) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is (7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate
• PubChem CID: 87331466
• Molecular Formula: C31H33F3N4O4
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.25
• IUPAC Name: (7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate
• SMILES: CNC(=O)CCCCC[C@H](NC(=O)Cc1ccccc1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H32N4O2.C2HF3O2/c1-30-27(34)15-7-3-6-14-25(32-28(35)18-21-10-4-2-5-11-21)29-31-20-26(33-29)24-17-16-22-12-8-9-13-23(22)19-24;3-2(4,5)1(6)7/h2,4-5,8-13,16-17,19-20,25H,3,6-7,14-15,18H2,1H3,(H,30,34)(H,31,33)(H,32,35);(H,6,7)/t25-;/m0./s1
• InChIKey: VRZROGSUFIYRDA-UQIIZPHYSA-N
• XLogP: 2.84
• TPSA: 127.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate?

The IUPAC name of (7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate (CID 87331466) is (7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate.

What is the SMILES notation for (7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate?

The canonical SMILES for (7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate is CNC(=O)CCCCC[C@H](NC(=O)Cc1ccccc1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.

What is the InChIKey of (7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate?

The InChIKey is VRZROGSUFIYRDA-UQIIZPHYSA-N. The full InChI is InChI=1S/C29H32N4O2.C2HF3O2/c1-30-27(34)15-7-3-6-14-25(32-28(35)18-21-10-4-2-5-11-21)29-31-20-26(33-29)24-17-16-22-12-8-9-13-23(22)19-24;3-2(4,5)1(6)7/h2,4-5,8-13,16-17,19-20,25H,3,6-7,14-15,18H2,1H3,(H,30,34)(H,31,33)(H,32,35);(H,6,7)/t25-;/m0./s1.

What are the key properties of (7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate?

(7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate has a molecular weight of 582.62 g/mol, XLogP of 2.84, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-[(2-phenylacetyl)amino]heptanamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).