2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride

C27H36ClN3O4S — CID 45259532

About 2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride

2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride (PubChem CID 45259532) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride
• PubChem CID: 45259532
• Molecular Formula: C27H36ClN3O4S
• Molecular Weight: 534.12 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride
• SMILES: CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12.Cl
• InChI: InChI=1S/C27H35N3O4S.ClH/c1-26(2,28)25(32)29-22(13-8-11-20-9-4-3-5-10-20)24(31)30-17-15-27(16-18-30)19-35(33,34)23-14-7-6-12-21(23)27;/h3-7,9-10,12,14,22H,8,11,13,15-19,28H2,1-2H3,(H,29,32);1H/t22-;/m1./s1
• InChIKey: VHLNYEQBJZLMDU-VZYDHVRKSA-N
• XLogP: 3.00
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.12
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride?

The IUPAC name of 2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride (CID 45259532) is 2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride.

What is the SMILES notation for 2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride?

The canonical SMILES for 2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride is CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12.Cl.

What is the InChIKey of 2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride?

The InChIKey is VHLNYEQBJZLMDU-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H35N3O4S.ClH/c1-26(2,28)25(32)29-22(13-8-11-20-9-4-3-5-10-20)24(31)30-17-15-27(16-18-30)19-35(33,34)23-14-7-6-12-21(23)27;/h3-7,9-10,12,14,22H,8,11,13,15-19,28H2,1-2H3,(H,29,32);1H/t22-;/m1./s1.

What are the key properties of 2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride?

2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride has a molecular weight of 534.12 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 45259532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).