(2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide

C25H26N4O3 — CID 168758764

About (2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide

(2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide (PubChem CID 168758764) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide
• PubChem CID: 168758764
• Molecular Formula: C25H26N4O3
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.20
• IUPAC Name: (2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide
• SMILES: [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@@H](Cc1ccccc1)C(=O)NC(C)C)C(=O)Nc1ccccc12
• InChI: InChI=1S/C25H26N4O3/c1-16(2)27-22(30)18(13-17-9-5-4-6-10-17)23(31)29-15-25(14-21(29)26-3)19-11-7-8-12-20(19)28-24(25)32/h4-12,16,18,21H,13-15H2,1-2H3,(H,27,30)(H,28,32)/t18-,21-,25-/m0/s1
• InChIKey: LWUMBIQRLIVTBH-HMHJJOSWSA-N
• XLogP: 2.74
• TPSA: 82.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide (CID 168758764) is (2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@@H](Cc1ccccc1)C(=O)NC(C)C)C(=O)Nc1ccccc12.

What is the InChIKey of (2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide?

The InChIKey is LWUMBIQRLIVTBH-HMHJJOSWSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16(2)27-22(30)18(13-17-9-5-4-6-10-17)23(31)29-15-25(14-21(29)26-3)19-11-7-8-12-20(19)28-24(25)32/h4-12,16,18,21H,13-15H2,1-2H3,(H,27,30)(H,28,32)/t18-,21-,25-/m0/s1.

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

(2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide has a molecular weight of 430.51 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide is sourced from PubChem (CID 168758764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).