(3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

C31H37F6N5O6 — CID 87331937

About (3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

(3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331937) has the molecular formula C31H37F6N5O6 and a molecular weight of 689.65 g/mol. Its IUPAC name is (3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: (3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331937
• Molecular Formula: C31H37F6N5O6
• Molecular Weight: 689.65 g/mol
• Exact Mass: 689.26
• IUPAC Name: (3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CNC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC[NH+](C)C1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H35N5O2.2C2HF3O2/c1-28-25(33)11-5-3-4-10-23(31-27(34)22-14-15-32(2)18-22)26-29-17-24(30-26)21-13-12-19-8-6-7-9-20(19)16-21;2*3-2(4,5)1(6)7/h6-9,12-13,16-17,22-23H,3-5,10-11,14-15,18H2,1-2H3,(H,28,33)(H,29,30)(H,31,34);2*(H,6,7)/t22-,23+;;/m1../s1
• InChIKey: JKPNADMRTQLMBO-NREMKMRBSA-N
• XLogP: -0.57
• TPSA: 171.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.65
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of (3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331937) is (3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for (3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for (3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is CNC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC[NH+](C)C1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of (3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is JKPNADMRTQLMBO-NREMKMRBSA-N. The full InChI is InChI=1S/C27H35N5O2.2C2HF3O2/c1-28-25(33)11-5-3-4-10-23(31-27(34)22-14-15-32(2)18-22)26-29-17-24(30-26)21-13-12-19-8-6-7-9-20(19)16-21;2*3-2(4,5)1(6)7/h6-9,12-13,16-17,22-23H,3-5,10-11,14-15,18H2,1-2H3,(H,28,33)(H,29,30)(H,31,34);2*(H,6,7)/t22-,23+;;/m1../s1.

What are the key properties of (3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

(3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 689.65 g/mol, XLogP of -0.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).