N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide

C33H34FN7O4 — CID 164761206

About N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide (PubChem CID 164761206) has the molecular formula C33H34FN7O4 and a molecular weight of 611.68 g/mol. Its IUPAC name is N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 164761206
• Molecular Formula: C33H34FN7O4
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.27
• IUPAC Name: N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
• SMILES: [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cnccn1)C(=O)Nc1ccccc12
• InChI: InChI=1S/C33H34FN7O4/c1-20(2)15-27(31(44)41-19-33(17-28(41)35-3)23-7-5-6-8-24(23)39-32(33)45)40(4)30(43)25(16-21-9-11-22(34)12-10-21)38-29(42)26-18-36-13-14-37-26/h5-14,18,20,25,27-28H,15-17,19H2,1-2,4H3,(H,38,42)(H,39,45)/t25-,27-,28-,33-/m0/s1
• InChIKey: AVSSNLOQMQMZCD-VGCOPVCESA-N
• XLogP: 3.20
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide (CID 164761206) is N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cnccn1)C(=O)Nc1ccccc12.

What is the InChIKey of N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide?

The InChIKey is AVSSNLOQMQMZCD-VGCOPVCESA-N. The full InChI is InChI=1S/C33H34FN7O4/c1-20(2)15-27(31(44)41-19-33(17-28(41)35-3)23-7-5-6-8-24(23)39-32(33)45)40(4)30(43)25(16-21-9-11-22(34)12-10-21)38-29(42)26-18-36-13-14-37-26/h5-14,18,20,25,27-28H,15-17,19H2,1-2,4H3,(H,38,42)(H,39,45)/t25-,27-,28-,33-/m0/s1.

What are the key properties of N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 611.68 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 164761206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).