N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide

C25H31N5O4 — CID 166488021

About N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide (PubChem CID 166488021) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide
• PubChem CID: 166488021
• Molecular Formula: C25H31N5O4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.24
• IUPAC Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide
• SMILES: CN(C(=O)C(=O)N[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)C1CC1
• InChI: InChI=1S/C25H31N5O4/c1-24(2,3)12-19(27-20(31)22(33)29(4)15-9-10-15)21(32)30-14-25(11-16(30)13-26)17-7-5-6-8-18(17)28-23(25)34/h5-8,15-16,19H,9-12,14H2,1-4H3,(H,27,31)(H,28,34)/t16-,19-,25-/m0/s1
• InChIKey: JMMKREKNXLXKNH-GIIVHJRKSA-N
• XLogP: 1.54
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide?

The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide (CID 166488021) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide.

What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide?

The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide is CN(C(=O)C(=O)N[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)C1CC1.

What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide?

The InChIKey is JMMKREKNXLXKNH-GIIVHJRKSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-24(2,3)12-19(27-20(31)22(33)29(4)15-9-10-15)21(32)30-14-25(11-16(30)13-26)17-7-5-6-8-18(17)28-23(25)34/h5-8,15-16,19H,9-12,14H2,1-4H3,(H,27,31)(H,28,34)/t16-,19-,25-/m0/s1.

What are the key properties of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide?

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide has a molecular weight of 465.55 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide is sourced from PubChem (CID 166488021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).