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

C27H28N4O4 — CID 166487974

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]-2-oxo-2-phenylacetamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-oxo-2-phenylacetamide (PubChem CID 166487974) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 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]-2-oxo-2-phenylacetamide.

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]-2-oxo-2-phenylacetamide
• PubChem CID: 166487974
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• 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]-2-oxo-2-phenylacetamide
• SMILES: CC(C)(C)C[C@H](NC(=O)C(=O)c1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C27H28N4O4/c1-26(2,3)14-21(29-23(33)22(32)17-9-5-4-6-10-17)24(34)31-16-27(13-18(31)15-28)19-11-7-8-12-20(19)30-25(27)35/h4-12,18,21H,13-14,16H2,1-3H3,(H,29,33)(H,30,35)/t18-,21-,27-/m0/s1
• InChIKey: YPAPGZOHLNBXEI-DHGLHQTCSA-N
• XLogP: 2.80
• TPSA: 119.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	2.80
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]-2-oxo-2-phenylacetamide?

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]-2-oxo-2-phenylacetamide (CID 166487974) 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]-2-oxo-2-phenylacetamide.

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]-2-oxo-2-phenylacetamide?

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]-2-oxo-2-phenylacetamide is CC(C)(C)C[C@H](NC(=O)C(=O)c1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

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]-2-oxo-2-phenylacetamide?

The InChIKey is YPAPGZOHLNBXEI-DHGLHQTCSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-26(2,3)14-21(29-23(33)22(32)17-9-5-4-6-10-17)24(34)31-16-27(13-18(31)15-28)19-11-7-8-12-20(19)30-25(27)35/h4-12,18,21H,13-14,16H2,1-3H3,(H,29,33)(H,30,35)/t18-,21-,27-/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]-2-oxo-2-phenylacetamide?

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-oxo-2-phenylacetamide has a molecular weight of 472.55 g/mol, XLogP of 2.80, 5 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]-2-oxo-2-phenylacetamide is sourced from PubChem (CID 166487974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).