N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide

C25H32N4O4 — CID 164775219

About N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide

N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide (PubChem CID 164775219) has the molecular formula C25H32N4O4 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide
• PubChem CID: 164775219
• Molecular Formula: C25H32N4O4
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.26
• IUPAC Name: N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide
• SMILES: [2H]C([2H])([2H])N(C(=O)C(=O)C(C)(C)C)[C@@H](CCCC)C(=O)N1C[C@]2(C[C@H]1[N+]#[C-])C(=O)Nc1ccccc12
• InChI: InChI=1S/C25H32N4O4/c1-7-8-13-18(28(6)22(32)20(30)24(2,3)4)21(31)29-15-25(14-19(29)26-5)16-11-9-10-12-17(16)27-23(25)33/h9-12,18-19H,7-8,13-15H2,1-4,6H3,(H,27,33)/t18-,19-,25-/m0/s1/i6D3
• InChIKey: PUMWTPQINLQQTM-OENDODCZSA-N
• XLogP: 2.99
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.57
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide?

The IUPAC name of N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide (CID 164775219) is N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide.

What is the SMILES notation for N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide?

The canonical SMILES for N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide is [2H]C([2H])([2H])N(C(=O)C(=O)C(C)(C)C)[C@@H](CCCC)C(=O)N1C[C@]2(C[C@H]1[N+]#[C-])C(=O)Nc1ccccc12.

What is the InChIKey of N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide?

The InChIKey is PUMWTPQINLQQTM-OENDODCZSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-7-8-13-18(28(6)22(32)20(30)24(2,3)4)21(31)29-15-25(14-19(29)26-5)16-11-9-10-12-17(16)27-23(25)33/h9-12,18-19H,7-8,13-15H2,1-4,6H3,(H,27,33)/t18-,19-,25-/m0/s1/i6D3.

What are the key properties of N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide?

N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide has a molecular weight of 455.57 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide is sourced from PubChem (CID 164775219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).