2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

C29H40F3N3O5 — CID 22867317

About 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 22867317) has the molecular formula C29H40F3N3O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22867317
• Molecular Formula: C29H40F3N3O5
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.29
• IUPAC Name: 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(N)C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(CC1)CC(=O)c1ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H39N3O3.C2HF3O2/c1-26(2,28)25(33)29-22(13-12-19-8-4-3-5-9-19)24(32)30-16-14-27(15-17-30)18-23(31)20-10-6-7-11-21(20)27;3-2(4,5)1(6)7/h6-7,10-11,19,22H,3-5,8-9,12-18,28H2,1-2H3,(H,29,33);(H,6,7)/t22-;/m1./s1
• InChIKey: KRXHQQNMJYUQMP-VZYDHVRKSA-N
• XLogP: 4.35
• 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	567.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (CID 22867317) is 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is CC(C)(N)C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(CC1)CC(=O)c1ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is KRXHQQNMJYUQMP-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H39N3O3.C2HF3O2/c1-26(2,28)25(33)29-22(13-12-19-8-4-3-5-9-19)24(32)30-16-14-27(15-17-30)18-23(31)20-10-6-7-11-21(20)27;3-2(4,5)1(6)7/h6-7,10-11,19,22H,3-5,8-9,12-18,28H2,1-2H3,(H,29,33);(H,6,7)/t22-;/m1./s1.

What are the key properties of 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?

2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.65 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22867317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).