propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate

C26H28ClN3O5 — CID 24554387

About propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate

propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate (PubChem CID 24554387) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate
• PubChem CID: 24554387
• Molecular Formula: C26H28ClN3O5
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.17
• IUPAC Name: propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate
• SMILES: CC(C)OC(=O)CC(NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O)c1ccccc1Cl
• InChI: InChI=1S/C26H28ClN3O5/c1-16(2)35-23(32)14-21(18-10-4-6-12-20(18)27)28-22(31)15-30-24(33)26(29-25(30)34)13-7-9-17-8-3-5-11-19(17)26/h3-6,8,10-12,16,21H,7,9,13-15H2,1-2H3,(H,28,31)(H,29,34)
• InChIKey: FAWVLXANRKHUFH-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate?

The IUPAC name of propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate (CID 24554387) is propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate?

The canonical SMILES for propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate is CC(C)OC(=O)CC(NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O)c1ccccc1Cl.

What is the InChIKey of propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate?

The InChIKey is FAWVLXANRKHUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-16(2)35-23(32)14-21(18-10-4-6-12-20(18)27)28-22(31)15-30-24(33)26(29-25(30)34)13-7-9-17-8-3-5-11-19(17)26/h3-6,8,10-12,16,21H,7,9,13-15H2,1-2H3,(H,28,31)(H,29,34).

What are the key properties of propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate?

propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate has a molecular weight of 497.98 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate is sourced from PubChem (CID 24554387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).