(7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate

C31H34F3N5O4 — CID 67267925

About (7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate

(7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate (PubChem CID 67267925) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is (7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate
• PubChem CID: 67267925
• Molecular Formula: C31H34F3N5O4
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• IUPAC Name: (7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate
• SMILES: CNC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1[nH]c(-c2ccc3ccccc3c2)c[nH+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H33N5O2.C2HF3O2/c1-30-27(35)15-7-3-6-14-25(34-29(36)32-19-21-10-4-2-5-11-21)28-31-20-26(33-28)24-17-16-22-12-8-9-13-23(22)18-24;3-2(4,5)1(6)7/h2,4-5,8-13,16-18,20,25H,3,6-7,14-15,19H2,1H3,(H,30,35)(H,31,33)(H2,32,34,36);(H,6,7)/t25-;/m0./s1
• InChIKey: RGDYYZABWAEBLN-UQIIZPHYSA-N
• XLogP: 4.18
• TPSA: 140.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate?

The IUPAC name of (7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate (CID 67267925) is (7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate.

What is the SMILES notation for (7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate?

The canonical SMILES for (7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate is CNC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1[nH]c(-c2ccc3ccccc3c2)c[nH+]1.O=C([O-])C(F)(F)F.

What is the InChIKey of (7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate?

The InChIKey is RGDYYZABWAEBLN-UQIIZPHYSA-N. The full InChI is InChI=1S/C29H33N5O2.C2HF3O2/c1-30-27(35)15-7-3-6-14-25(34-29(36)32-19-21-10-4-2-5-11-21)28-31-20-26(33-28)24-17-16-22-12-8-9-13-23(22)18-24;3-2(4,5)1(6)7/h2,4-5,8-13,16-18,20,25H,3,6-7,14-15,19H2,1H3,(H,30,35)(H,31,33)(H2,32,34,36);(H,6,7)/t25-;/m0./s1.

What are the key properties of (7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate?

(7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate has a molecular weight of 597.64 g/mol, XLogP of 4.18, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67267925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).