N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide

C23H28N6O3 — CID 118958707

About N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide

N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide (PubChem CID 118958707) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide
• PubChem CID: 118958707
• Molecular Formula: C23H28N6O3
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.22
• IUPAC Name: N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide
• SMILES: C[C@H](NC(=O)C(Cc1cn(C)nn1)N1C(=O)NC2(CCc3ccccc32)C1=O)C1CCC1
• InChI: InChI=1S/C23H28N6O3/c1-14(15-7-5-8-15)24-20(30)19(12-17-13-28(2)27-26-17)29-21(31)23(25-22(29)32)11-10-16-6-3-4-9-18(16)23/h3-4,6,9,13-15,19H,5,7-8,10-12H2,1-2H3,(H,24,30)(H,25,32)/t14-,19?,23?/m0/s1
• InChIKey: LIUBTZXDOYAEAW-HOBQQWQSSA-N
• XLogP: 1.42
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide?

The IUPAC name of N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide (CID 118958707) is N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide.

What is the SMILES notation for N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide?

The canonical SMILES for N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide is C[C@H](NC(=O)C(Cc1cn(C)nn1)N1C(=O)NC2(CCc3ccccc32)C1=O)C1CCC1.

What is the InChIKey of N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide?

The InChIKey is LIUBTZXDOYAEAW-HOBQQWQSSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-14(15-7-5-8-15)24-20(30)19(12-17-13-28(2)27-26-17)29-21(31)23(25-22(29)32)11-10-16-6-3-4-9-18(16)23/h3-4,6,9,13-15,19H,5,7-8,10-12H2,1-2H3,(H,24,30)(H,25,32)/t14-,19?,23?/m0/s1.

What are the key properties of N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide?

N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide has a molecular weight of 436.52 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclobutylethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-3-(1-methyltriazol-4-yl)propanamide is sourced from PubChem (CID 118958707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).