(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide

C26H27FN4O4 — CID 163373550

About (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide

(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide (PubChem CID 163373550) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
• PubChem CID: 163373550
• Molecular Formula: C26H27FN4O4
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.20
• IUPAC Name: (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
• SMILES: CCCC[C@H](NC(=O)[C@@H](O)c1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C26H27FN4O4/c1-2-3-7-21(29-23(33)22(32)16-9-11-17(27)12-10-16)24(34)31-15-26(13-18(31)14-28)19-6-4-5-8-20(19)30-25(26)35/h4-6,8-12,18,21-22,32H,2-3,7,13,15H2,1H3,(H,29,33)(H,30,35)/t18-,21-,22-,26-/m0/s1
• InChIKey: DJXSZADOIXCXRB-XYQHTRRXSA-N
• XLogP: 2.55
• TPSA: 122.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide (CID 163373550) is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide is CCCC[C@H](NC(=O)[C@@H](O)c1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

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

The InChIKey is DJXSZADOIXCXRB-XYQHTRRXSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-2-3-7-21(29-23(33)22(32)16-9-11-17(27)12-10-16)24(34)31-15-26(13-18(31)14-28)19-6-4-5-8-20(19)30-25(26)35/h4-6,8-12,18,21-22,32H,2-3,7,13,15H2,1H3,(H,29,33)(H,30,35)/t18-,21-,22-,26-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide?

(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide has a molecular weight of 478.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide is sourced from PubChem (CID 163373550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).