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

C26H35N5O4 — CID 167073078

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

N-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide (PubChem CID 167073078) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide.

Molecular Properties

• Compound Name: N-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide
• PubChem CID: 167073078
• Molecular Formula: C26H35N5O4
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.27
• IUPAC Name: N-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide
• SMILES: CN(C(=O)C(=O)NC(C)(C)C)[C@@H](CC(C)(C)C)C(=O)N1CC2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C26H35N5O4/c1-24(2,3)13-19(30(7)22(34)20(32)29-25(4,5)6)21(33)31-15-26(12-16(31)14-27)17-10-8-9-11-18(17)28-23(26)35/h8-11,16,19H,12-13,15H2,1-7H3,(H,28,35)(H,29,32)/t16-,19-,26?/m0/s1
• InChIKey: UWJIFEMYFVWQDT-NLPMIAPISA-N
• XLogP: 2.18
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	2.18
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-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide?

The IUPAC name of N-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide (CID 167073078) is N-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide.

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

The canonical SMILES for N-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide is CN(C(=O)C(=O)NC(C)(C)C)[C@@H](CC(C)(C)C)C(=O)N1CC2(C[C@H]1C#N)C(=O)Nc1ccccc12.

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

The InChIKey is UWJIFEMYFVWQDT-NLPMIAPISA-N. The full InChI is InChI=1S/C26H35N5O4/c1-24(2,3)13-19(30(7)22(34)20(32)29-25(4,5)6)21(33)31-15-26(12-16(31)14-27)17-10-8-9-11-18(17)28-23(26)35/h8-11,16,19H,12-13,15H2,1-7H3,(H,28,35)(H,29,32)/t16-,19-,26?/m0/s1.

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

N-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide has a molecular weight of 481.60 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide is sourced from PubChem (CID 167073078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).