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

C27H31N3O3 — CID 118957812

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

N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1-phenylethyl)acetamide (PubChem CID 118957812) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1-phenylethyl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1-phenylethyl)acetamide
• PubChem CID: 118957812
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1-phenylethyl)acetamide
• SMILES: CC(c1ccccc1)N(C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)[C@@H](C)C1CCC1
• InChI: InChI=1S/C27H31N3O3/c1-18(20-9-4-3-5-10-20)30(19(2)21-12-8-13-21)24(31)17-29-25(32)27(28-26(29)33)16-15-22-11-6-7-14-23(22)27/h3-7,9-11,14,18-19,21H,8,12-13,15-17H2,1-2H3,(H,28,33)/t18?,19-,27-/m0/s1
• InChIKey: JEVXXXMNVBJMQU-PTORSQSXSA-N
• XLogP: 4.16
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1-phenylethyl)acetamide?

The IUPAC name of N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1-phenylethyl)acetamide (CID 118957812) is N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1-phenylethyl)acetamide.

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

The canonical SMILES for N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1-phenylethyl)acetamide is CC(c1ccccc1)N(C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)[C@@H](C)C1CCC1.

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

The InChIKey is JEVXXXMNVBJMQU-PTORSQSXSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18(20-9-4-3-5-10-20)30(19(2)21-12-8-13-21)24(31)17-29-25(32)27(28-26(29)33)16-15-22-11-6-7-14-23(22)27/h3-7,9-11,14,18-19,21H,8,12-13,15-17H2,1-2H3,(H,28,33)/t18?,19-,27-/m0/s1.

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

N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 445.56 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclobutylethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 118957812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).