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

C26H40ClN3O3S — CID 45259496

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

2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;hydrochloride (PubChem CID 45259496) has the molecular formula C26H40ClN3O3S and a molecular weight of 510.14 g/mol. Its IUPAC name is 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;hydrochloride
• PubChem CID: 45259496
• Molecular Formula: C26H40ClN3O3S
• Molecular Weight: 510.14 g/mol
• Exact Mass: 509.25
• IUPAC Name: 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;hydrochloride
• SMILES: CC(C)(N)C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(CC1)CS(=O)c1ccccc12.Cl
• InChI: InChI=1S/C26H39N3O3S.ClH/c1-25(2,27)24(31)28-21(13-12-19-8-4-3-5-9-19)23(30)29-16-14-26(15-17-29)18-33(32)22-11-7-6-10-20(22)26;/h6-7,10-11,19,21H,3-5,8-9,12-18,27H2,1-2H3,(H,28,31);1H/t21-,33?;/m1./s1
• InChIKey: RQAPJDPHOVDYOO-PIACDYANSA-N
• XLogP: 3.67
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.14
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;hydrochloride (CID 45259496) is 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;hydrochloride.

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

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

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

The InChIKey is RQAPJDPHOVDYOO-PIACDYANSA-N. The full InChI is InChI=1S/C26H39N3O3S.ClH/c1-25(2,27)24(31)28-21(13-12-19-8-4-3-5-9-19)23(30)29-16-14-26(15-17-29)18-33(32)22-11-7-6-10-20(22)26;/h6-7,10-11,19,21H,3-5,8-9,12-18,27H2,1-2H3,(H,28,31);1H/t21-,33?;/m1./s1.

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

2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;hydrochloride has a molecular weight of 510.14 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-4-cyclohexyl-1-oxo-1-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 45259496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).