N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide

C29H30F3N5O4 — CID 164775201

About N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide

N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 164775201) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

• Compound Name: N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
• PubChem CID: 164775201
• Molecular Formula: C29H30F3N5O4
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.22
• IUPAC Name: N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
• SMILES: [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)(C)C)N(CC(F)(F)F)C(=O)C(=O)Nc1ccccc1)C(=O)Nc1ccccc12
• InChI: InChI=1S/C29H30F3N5O4/c1-27(2,3)14-21(36(17-29(30,31)32)25(40)23(38)34-18-10-6-5-7-11-18)24(39)37-16-28(15-22(37)33-4)19-12-8-9-13-20(19)35-26(28)41/h5-13,21-22H,14-17H2,1-3H3,(H,34,38)(H,35,41)/t21-,22-,28-/m0/s1
• InChIKey: NLRQZSUMPWRJMN-VPYPWEPUSA-N
• XLogP: 4.19
• TPSA: 103.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
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]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide?

The IUPAC name of N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide (CID 164775201) is N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide.

What is the SMILES notation for N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide?

The canonical SMILES for N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)(C)C)N(CC(F)(F)F)C(=O)C(=O)Nc1ccccc1)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]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide?

The InChIKey is NLRQZSUMPWRJMN-VPYPWEPUSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-27(2,3)14-21(36(17-29(30,31)32)25(40)23(38)34-18-10-6-5-7-11-18)24(39)37-16-28(15-22(37)33-4)19-12-8-9-13-20(19)35-26(28)41/h5-13,21-22H,14-17H2,1-3H3,(H,34,38)(H,35,41)/t21-,22-,28-/m0/s1.

What are the key properties of N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide?

N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 569.58 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 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]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 164775201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).