1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

C31H36N6O4 — CID 164885488

About 1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 164885488) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is 1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
• PubChem CID: 164885488
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: 1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
• SMILES: CC(C)(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C31H36N6O4/c1-30(2,3)25(35-29(41)33-18-20-10-5-4-6-11-20)27(39)36-15-9-14-24(36)26(38)37-19-31(16-21(37)17-32)22-12-7-8-13-23(22)34-28(31)40/h4-8,10-13,21,24-25H,9,14-16,18-19H2,1-3H3,(H,34,40)(H2,33,35,41)/t21-,24-,25?,31-/m0/s1
• InChIKey: ZLXQMUFHJYAZKB-OFJQSTCBSA-N
• XLogP: 2.91
• TPSA: 134.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The IUPAC name of 1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 164885488) is 1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is CC(C)(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of 1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The InChIKey is ZLXQMUFHJYAZKB-OFJQSTCBSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-30(2,3)25(35-29(41)33-18-20-10-5-4-6-11-20)27(39)36-15-9-14-24(36)26(38)37-19-31(16-21(37)17-32)22-12-7-8-13-23(22)34-28(31)40/h4-8,10-13,21,24-25H,9,14-16,18-19H2,1-3H3,(H,34,40)(H2,33,35,41)/t21-,24-,25?,31-/m0/s1.

What are the key properties of 1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 556.67 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 164885488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).