[(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium

C21H25N4O4+ — CID 2532591

About [(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium

[(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium (PubChem CID 2532591) has the molecular formula C21H25N4O4+ and a molecular weight of 397.46 g/mol. Its IUPAC name is [(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: [(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
• PubChem CID: 2532591
• Molecular Formula: C21H25N4O4+
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.19
• IUPAC Name: [(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
• SMILES: C[NH+](C)[C@@H](CNC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccco1
• InChI: InChI=1S/C21H24N4O4/c1-24(2)16(17-8-5-11-29-17)12-22-18(26)13-25-19(27)21(23-20(25)28)10-9-14-6-3-4-7-15(14)21/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,26)(H,23,28)/p+1/t16-,21+/m0/s1
• InChIKey: VVWODNCKTLHGMG-HRAATJIYSA-O
• XLogP: -0.03
• TPSA: 96.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?

The IUPAC name of [(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium (CID 2532591) is [(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium.

What is the SMILES notation for [(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?

The canonical SMILES for [(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccco1.

What is the InChIKey of [(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?

The InChIKey is VVWODNCKTLHGMG-HRAATJIYSA-O. The full InChI is InChI=1S/C21H24N4O4/c1-24(2)16(17-8-5-11-29-17)12-22-18(26)13-25-19(27)21(23-20(25)28)10-9-14-6-3-4-7-15(14)21/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,26)(H,23,28)/p+1/t16-,21+/m0/s1.

What are the key properties of [(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?

[(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium has a molecular weight of 397.46 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 2532591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).