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

C30H33N5O4 — CID 139460825

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

N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[(3S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 139460825) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[(3S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[(3S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
• PubChem CID: 139460825
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[(3S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
• SMILES: C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@]2(CCc3cc(-c4cnn(CCO)c4)ccc32)C1=O
• InChI: InChI=1S/C30H33N5O4/c1-20(22-7-8-22)34(17-21-5-3-2-4-6-21)27(37)19-35-28(38)30(32-29(35)39)12-11-24-15-23(9-10-26(24)30)25-16-31-33(18-25)13-14-36/h2-6,9-10,15-16,18,20,22,36H,7-8,11-14,17,19H2,1H3,(H,32,39)/t20-,30-/m0/s1
• InChIKey: YKZXWNYMQRFQED-WRGVRERRSA-N
• XLogP: 3.06
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.06
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-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[(3S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?

The IUPAC name of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[(3S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide (CID 139460825) is N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[(3S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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-[(3S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?

The canonical SMILES for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[(3S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide is C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@]2(CCc3cc(-c4cnn(CCO)c4)ccc32)C1=O.

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

The InChIKey is YKZXWNYMQRFQED-WRGVRERRSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-20(22-7-8-22)34(17-21-5-3-2-4-6-21)27(37)19-35-28(38)30(32-29(35)39)12-11-24-15-23(9-10-26(24)30)25-16-31-33(18-25)13-14-36/h2-6,9-10,15-16,18,20,22,36H,7-8,11-14,17,19H2,1H3,(H,32,39)/t20-,30-/m0/s1.

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

N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[(3S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 527.63 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[(3S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 139460825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).