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

C29H36F3N5O4 — CID 87331321

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

(7S)-7-(cyclopentylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate (PubChem CID 87331321) has the molecular formula C29H36F3N5O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is (7S)-7-(cyclopentylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (7S)-7-(cyclopentylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate
• PubChem CID: 87331321
• Molecular Formula: C29H36F3N5O4
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.27
• IUPAC Name: (7S)-7-(cyclopentylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate
• SMILES: CNC(=O)CCCCC[C@H](NC(=O)NC1CCCC1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H35N5O2.C2HF3O2/c1-28-25(33)14-4-2-3-13-23(32-27(34)30-22-11-7-8-12-22)26-29-18-24(31-26)21-16-15-19-9-5-6-10-20(19)17-21;3-2(4,5)1(6)7/h5-6,9-10,15-18,22-23H,2-4,7-8,11-14H2,1H3,(H,28,33)(H,29,31)(H2,30,32,34);(H,6,7)/t23-;/m0./s1
• InChIKey: WFGJLEPXXGNPIT-BQAIUKQQSA-N
• XLogP: 2.72
• TPSA: 139.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
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)-7-(cyclopentylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate?

The IUPAC name of (7S)-7-(cyclopentylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate (CID 87331321) is (7S)-7-(cyclopentylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate.

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

The canonical SMILES for (7S)-7-(cyclopentylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate is CNC(=O)CCCCC[C@H](NC(=O)NC1CCCC1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.

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

The InChIKey is WFGJLEPXXGNPIT-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H35N5O2.C2HF3O2/c1-28-25(33)14-4-2-3-13-23(32-27(34)30-22-11-7-8-12-22)26-29-18-24(31-26)21-16-15-19-9-5-6-10-20(19)17-21;3-2(4,5)1(6)7/h5-6,9-10,15-18,22-23H,2-4,7-8,11-14H2,1H3,(H,28,33)(H,29,31)(H2,30,32,34);(H,6,7)/t23-;/m0./s1.

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

(7S)-7-(cyclopentylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate has a molecular weight of 575.63 g/mol, XLogP of 2.72, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(cyclopentylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).