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-(1-methylbenzimidazol-2-yl)oxamide

C29H31N7O4 — CID 165112187

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-(1-methylbenzimidazol-2-yl)oxamide

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-(1-methylbenzimidazol-2-yl)oxamide (PubChem CID 165112187) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 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-(1-methylbenzimidazol-2-yl)oxamide.

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-(1-methylbenzimidazol-2-yl)oxamide
• PubChem CID: 165112187
• Molecular Formula: C29H31N7O4
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.24
• 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-(1-methylbenzimidazol-2-yl)oxamide
• 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)Nc1nc2ccccc2n1C
• InChI: InChI=1S/C29H31N7O4/c1-17(2)13-23(34(3)26(39)24(37)33-28-32-21-11-7-8-12-22(21)35(28)4)25(38)36-16-29(14-18(36)15-30)19-9-5-6-10-20(19)31-27(29)40/h5-12,17-18,23H,13-14,16H2,1-4H3,(H,31,40)(H,32,33,37)/t18-,23-,29-/m0/s1
• InChIKey: CUHUTLMNLAJPAI-GMXDNTTCSA-N
• XLogP: 2.40
• TPSA: 140.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methyl-1-oxopentan-2-yl]-N'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide?

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-(1-methylbenzimidazol-2-yl)oxamide (CID 165112187) 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-(1-methylbenzimidazol-2-yl)oxamide.

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-(1-methylbenzimidazol-2-yl)oxamide?

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-(1-methylbenzimidazol-2-yl)oxamide 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)Nc1nc2ccccc2n1C.

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-(1-methylbenzimidazol-2-yl)oxamide?

The InChIKey is CUHUTLMNLAJPAI-GMXDNTTCSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-17(2)13-23(34(3)26(39)24(37)33-28-32-21-11-7-8-12-22(21)35(28)4)25(38)36-16-29(14-18(36)15-30)19-9-5-6-10-20(19)31-27(29)40/h5-12,17-18,23H,13-14,16H2,1-4H3,(H,31,40)(H,32,33,37)/t18-,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]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide?

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-(1-methylbenzimidazol-2-yl)oxamide has a molecular weight of 541.61 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1-methylbenzimidazol-2-yl)oxamide is sourced from PubChem (CID 165112187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).