N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide

C32H34FN5O5 — CID 164761270

About N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide

N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide (PubChem CID 164761270) has the molecular formula C32H34FN5O5 and a molecular weight of 590.67 g/mol. Its IUPAC name is N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide
• PubChem CID: 164761270
• Molecular Formula: C32H34FN5O5
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.27
• IUPAC Name: N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide
• SMILES: [2H]C([2H])([2H])N(C(=O)[C@H](CC1CC1)NC(=O)C1COC1)[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1[N+]#[C-])C(=O)Nc1ccccc12
• InChI: InChI=1S/C32H34FN5O5/c1-34-27-15-32(23-5-3-4-6-24(23)36-31(32)42)18-38(27)30(41)26(14-20-9-11-22(33)12-10-20)37(2)29(40)25(13-19-7-8-19)35-28(39)21-16-43-17-21/h3-6,9-12,19,21,25-27H,7-8,13-18H2,2H3,(H,35,39)(H,36,42)/t25-,26-,27-,32-/m0/s1/i2D3
• InChIKey: HHSYOPMNFUUZAL-ZLVKLHROSA-N
• XLogP: 2.49
• TPSA: 112.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide?

The IUPAC name of N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide (CID 164761270) is N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide is [2H]C([2H])([2H])N(C(=O)[C@H](CC1CC1)NC(=O)C1COC1)[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1[N+]#[C-])C(=O)Nc1ccccc12.

What is the InChIKey of N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide?

The InChIKey is HHSYOPMNFUUZAL-ZLVKLHROSA-N. The full InChI is InChI=1S/C32H34FN5O5/c1-34-27-15-32(23-5-3-4-6-24(23)36-31(32)42)18-38(27)30(41)26(14-20-9-11-22(33)12-10-20)37(2)29(40)25(13-19-7-8-19)35-28(39)21-16-43-17-21/h3-6,9-12,19,21,25-27H,7-8,13-18H2,2H3,(H,35,39)(H,36,42)/t25-,26-,27-,32-/m0/s1/i2D3.

What are the key properties of N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide?

N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide has a molecular weight of 590.67 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide is sourced from PubChem (CID 164761270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).