2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid

C28H34F3N3O5S — CID 67799840

About 2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid

2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 67799840) has the molecular formula C28H34F3N3O5S and a molecular weight of 581.66 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67799840
• Molecular Formula: C28H34F3N3O5S
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.22
• IUPAC Name: 2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(N)C(=O)N[C@@H](C[S@](=O)c1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H33N3O3S.C2HF3O2/c1-25(2,27)24(31)28-22(18-33(32)20-9-4-3-5-10-20)23(30)29-16-14-26(15-17-29)13-12-19-8-6-7-11-21(19)26;3-2(4,5)1(6)7/h3-11,22H,12-18,27H2,1-2H3,(H,28,31);(H,6,7)/t22-,33-;/m0./s1
• InChIKey: LQEBJZYKOXODOP-UMEOXKJKSA-N
• XLogP: 3.16
• TPSA: 129.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid (CID 67799840) is 2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid is CC(C)(N)C(=O)N[C@@H](C[S@](=O)c1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is LQEBJZYKOXODOP-UMEOXKJKSA-N. The full InChI is InChI=1S/C26H33N3O3S.C2HF3O2/c1-25(2,27)24(31)28-22(18-33(32)20-9-4-3-5-10-20)23(30)29-16-14-26(15-17-29)13-12-19-8-6-7-11-21(19)26;3-2(4,5)1(6)7/h3-11,22H,12-18,27H2,1-2H3,(H,28,31);(H,6,7)/t22-,33-;/m0./s1.

What are the key properties of 2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid?

2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 581.66 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methyl-N-[(2R)-1-oxo-3-[(S)-phenylsulfinyl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67799840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).