2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide

C28H36N4O5S — CID 164579095

About 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide (PubChem CID 164579095) has the molecular formula C28H36N4O5S and a molecular weight of 547.73 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide
• PubChem CID: 164579095
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.28
• IUPAC Name: 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide
• SMILES: [2H]c1c([2H])c([2H])c(C([2H])([2H])OC[C@H](NC(=O)C(C)(C)N)C(=C=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C28H36N4O5S/c1-27(2,29)26(34)30-23(19-37-18-21-9-5-4-6-10-21)25(17-33)31-15-13-28(14-16-31)20-32(38(3,35)36)24-12-8-7-11-22(24)28/h4-12,23H,13-16,18-20,29H2,1-3H3,(H,30,34)/t23-/m0/s1/i4D,5D,6D,9D,10D,18D2
• InChIKey: OBRYXLUOZJGMRC-YUNXYCAVSA-N
• XLogP: 1.95
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide (CID 164579095) is 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide is [2H]c1c([2H])c([2H])c(C([2H])([2H])OC[C@H](NC(=O)C(C)(C)N)C(=C=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)c([2H])c1[2H].

What is the InChIKey of 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide?

The InChIKey is OBRYXLUOZJGMRC-YUNXYCAVSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-27(2,29)26(34)30-23(19-37-18-21-9-5-4-6-10-21)25(17-33)31-15-13-28(14-16-31)20-32(38(3,35)36)24-12-8-7-11-22(24)28/h4-12,23H,13-16,18-20,29H2,1-3H3,(H,30,34)/t23-/m0/s1/i4D,5D,6D,9D,10D,18D2.

What are the key properties of 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide?

2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide has a molecular weight of 547.73 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide is sourced from PubChem (CID 164579095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).