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

C28H29N7O4 — CID 165112219

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

N-(1H-benzimidazol-2-yl)-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyloxamide (PubChem CID 165112219) has the molecular formula C28H29N7O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyloxamide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-yl)-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyloxamide
• PubChem CID: 165112219
• Molecular Formula: C28H29N7O4
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.23
• IUPAC Name: N-(1H-benzimidazol-2-yl)-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyloxamide
• SMILES: CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)Nc1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H29N7O4/c1-16(2)12-22(34(3)25(38)23(36)33-27-31-20-10-6-7-11-21(20)32-27)24(37)35-15-28(13-17(35)14-29)18-8-4-5-9-19(18)30-26(28)39/h4-11,16-17,22H,12-13,15H2,1-3H3,(H,30,39)(H2,31,32,33,36)/t17-,22-,28-/m0/s1
• InChIKey: IJFKVBKVSTZDNW-BZWCRFLISA-N
• XLogP: 2.39
• TPSA: 151.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
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-(1H-benzimidazol-2-yl)-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyloxamide?

The IUPAC name of N-(1H-benzimidazol-2-yl)-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyloxamide (CID 165112219) is N-(1H-benzimidazol-2-yl)-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyloxamide.

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

The canonical SMILES for N-(1H-benzimidazol-2-yl)-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyloxamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)Nc1nc2ccccc2[nH]1.

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

The InChIKey is IJFKVBKVSTZDNW-BZWCRFLISA-N. The full InChI is InChI=1S/C28H29N7O4/c1-16(2)12-22(34(3)25(38)23(36)33-27-31-20-10-6-7-11-21(20)32-27)24(37)35-15-28(13-17(35)14-29)18-8-4-5-9-19(18)30-26(28)39/h4-11,16-17,22H,12-13,15H2,1-3H3,(H,30,39)(H2,31,32,33,36)/t17-,22-,28-/m0/s1.

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

N-(1H-benzimidazol-2-yl)-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyloxamide has a molecular weight of 527.59 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-yl)-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyloxamide is sourced from PubChem (CID 165112219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).