2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide

C28H38N4O5S — CID 6426694

About 2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide

2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide (PubChem CID 6426694) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is 2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide
• PubChem CID: 6426694
• Molecular Formula: C28H38N4O5S
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.26
• IUPAC Name: 2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide
• SMILES: CC(C)(NO)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
• InChI: InChI=1S/C28H38N4O5S/c1-27(2,30-35)26(34)29-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(38(3,36)37)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23,30,35H,9,12,14,16-20H2,1-3H3,(H,29,34)/t23-/m1/s1
• InChIKey: KBLHAAQQZCYGGW-HSZRJFAPSA-N
• XLogP: 2.59
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide?

The IUPAC name of 2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide (CID 6426694) is 2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide.

What is the SMILES notation for 2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide?

The canonical SMILES for 2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide is CC(C)(NO)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.

What is the InChIKey of 2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide?

The InChIKey is KBLHAAQQZCYGGW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-27(2,30-35)26(34)29-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(38(3,36)37)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23,30,35H,9,12,14,16-20H2,1-3H3,(H,29,34)/t23-/m1/s1.

What are the key properties of 2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide?

2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide has a molecular weight of 542.70 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide is sourced from PubChem (CID 6426694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).