N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide

C29H26N6O4 — CID 165112200

About N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide (PubChem CID 165112200) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide.

Molecular Properties

• Compound Name: N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide
• PubChem CID: 165112200
• Molecular Formula: C29H26N6O4
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.20
• IUPAC Name: N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide
• SMILES: CN(C(=O)C(=O)Nc1ccccn1)[C@@H](Cc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C29H26N6O4/c1-34(27(38)25(36)33-24-13-7-8-14-31-24)23(15-19-9-3-2-4-10-19)26(37)35-18-29(16-20(35)17-30)21-11-5-6-12-22(21)32-28(29)39/h2-14,20,23H,15-16,18H2,1H3,(H,32,39)(H,31,33,36)/t20-,23-,29-/m0/s1
• InChIKey: AIFXIOXEDBCAKY-JHBZDSIHSA-N
• XLogP: 2.10
• TPSA: 135.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide?

The IUPAC name of N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide (CID 165112200) is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide.

What is the SMILES notation for N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide?

The canonical SMILES for N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide is CN(C(=O)C(=O)Nc1ccccn1)[C@@H](Cc1ccccc1)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]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide?

The InChIKey is AIFXIOXEDBCAKY-JHBZDSIHSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-34(27(38)25(36)33-24-13-7-8-14-31-24)23(15-19-9-3-2-4-10-19)26(37)35-18-29(16-20(35)17-30)21-11-5-6-12-22(21)32-28(29)39/h2-14,20,23H,15-16,18H2,1H3,(H,32,39)(H,31,33,36)/t20-,23-,29-/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]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide?

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide has a molecular weight of 522.57 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1-oxo-3-phenylpropan-2-yl]-N'-methyl-N-pyridin-2-yloxamide is sourced from PubChem (CID 165112200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).