2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide

C28H36N5O4S+ — CID 22940385

About 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 22940385) has the molecular formula C28H36N5O4S+ and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide
• PubChem CID: 22940385
• Molecular Formula: C28H36N5O4S+
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.25
• IUPAC Name: 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[N+]1(S(C)(=O)=O)CC2(CCNCC2)c2ccccc21
• InChI: InChI=1S/C28H35N5O4S/c1-27(2,29)26(35)32-23(16-19-17-31-22-10-6-4-8-20(19)22)25(34)33(38(3,36)37)18-28(12-14-30-15-13-28)21-9-5-7-11-24(21)33/h4-11,17,23,30-31H,12-16,18,29H2,1-3H3/p+1/t23-,33?/m1/s1
• InChIKey: LVKFEHLSXNGZHL-PXWGLLCJSA-O
• XLogP: 2.06
• TPSA: 134.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide (CID 22940385) is 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[N+]1(S(C)(=O)=O)CC2(CCNCC2)c2ccccc21.

What is the InChIKey of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide?

The InChIKey is LVKFEHLSXNGZHL-PXWGLLCJSA-O. The full InChI is InChI=1S/C28H35N5O4S/c1-27(2,29)26(35)32-23(16-19-17-31-22-10-6-4-8-20(19)22)25(34)33(38(3,36)37)18-28(12-14-30-15-13-28)21-9-5-7-11-24(21)33/h4-11,17,23,30-31H,12-16,18,29H2,1-3H3/p+1/t23-,33?/m1/s1.

What are the key properties of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide?

2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 538.69 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(1-methylsulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 22940385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).