N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide

C28H29N3O4 — CID 118958128

About N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide

N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 118958128) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
• PubChem CID: 118958128
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
• SMILES: C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCc3cc(C#CCO)ccc32)C1=O
• InChI: InChI=1S/C28H29N3O4/c1-19(22-10-11-22)30(17-21-6-3-2-4-7-21)25(33)18-31-26(34)28(29-27(31)35)14-13-23-16-20(8-5-15-32)9-12-24(23)28/h2-4,6-7,9,12,16,19,22,32H,10-11,13-15,17-18H2,1H3,(H,29,35)/t19-,28?/m0/s1
• InChIKey: APZHTFTZXVFIIN-ZAFBDEJNSA-N
• XLogP: 2.55
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?

The IUPAC name of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide (CID 118958128) is N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide.

What is the SMILES notation for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?

The canonical SMILES for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide is C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCc3cc(C#CCO)ccc32)C1=O.

What is the InChIKey of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?

The InChIKey is APZHTFTZXVFIIN-ZAFBDEJNSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19(22-10-11-22)30(17-21-6-3-2-4-7-21)25(33)18-31-26(34)28(29-27(31)35)14-13-23-16-20(8-5-15-32)9-12-24(23)28/h2-4,6-7,9,12,16,19,22,32H,10-11,13-15,17-18H2,1H3,(H,29,35)/t19-,28?/m0/s1.

What are the key properties of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?

N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 471.56 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(3-hydroxyprop-1-ynyl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 118958128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).