2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C28H38N4O5S — CID 22867399

About 2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 22867399) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• PubChem CID: 22867399
• Molecular Formula: C28H38N4O5S
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.26
• IUPAC Name: 2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CC(NS(C)(=O)=O)c1ccccc12
• InChI: InChI=1S/C28H38N4O5S/c1-27(2,29)26(34)30-24(19-37-18-20-9-5-4-6-10-20)25(33)32-15-13-28(14-16-32)17-23(31-38(3,35)36)21-11-7-8-12-22(21)28/h4-12,23-24,31H,13-19,29H2,1-3H3,(H,30,34)/t23?,24-/m1/s1
• InChIKey: XZDSITGKRLGRIZ-XMMISQBUSA-N
• XLogP: 1.98
• TPSA: 130.83 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	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 22867399) is 2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CC(NS(C)(=O)=O)c1ccccc12.

What is the InChIKey of 2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

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

What are the key properties of 2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 542.70 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 22867399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).