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

C28H31N5O4 — CID 168880601

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

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide (PubChem CID 168880601) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide.

Molecular Properties

• Compound Name: N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide
• PubChem CID: 168880601
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide
• SMILES: CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C28H31N5O4/c1-18(2)13-23(32(3)25(35)14-24(34)30-19-9-5-4-6-10-19)26(36)33-17-28(15-20(33)16-29)21-11-7-8-12-22(21)31-27(28)37/h4-12,18,20,23H,13-15,17H2,1-3H3,(H,30,34)(H,31,37)/t20-,23-,28-/m0/s1
• InChIKey: PLOCVIJIOSCMRC-GTFGCAHESA-N
• XLogP: 2.90
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide?

The IUPAC name of N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide (CID 168880601) is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide.

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

The canonical SMILES for N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)CC(=O)Nc1ccccc1.

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

The InChIKey is PLOCVIJIOSCMRC-GTFGCAHESA-N. The full InChI is InChI=1S/C28H31N5O4/c1-18(2)13-23(32(3)25(35)14-24(34)30-19-9-5-4-6-10-19)26(36)33-17-28(15-20(33)16-29)21-11-7-8-12-22(21)31-27(28)37/h4-12,18,20,23H,13-15,17H2,1-3H3,(H,30,34)(H,31,37)/t20-,23-,28-/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-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide?

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide has a molecular weight of 501.59 g/mol, XLogP of 2.90, 7 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-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide is sourced from PubChem (CID 168880601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).