[(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

C36H39F3N4O7S — CID 69274687

About [(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

[(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69274687) has the molecular formula C36H39F3N4O7S and a molecular weight of 728.79 g/mol. Its IUPAC name is [(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69274687
• Molecular Formula: C36H39F3N4O7S
• Molecular Weight: 728.79 g/mol
• Exact Mass: 728.25
• IUPAC Name: [(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CCOc1cc([C@](Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)N(C)Cc2ccccc2S(=O)(=O)C2CCC2)ccc1OC(C)C
• InChI: InChI=1S/C36H39F3N4O7S/c1-5-48-30-20-25(13-16-29(30)49-22(2)3)35(50-34(45)36(37,38)39,42-26-14-15-28-23(19-26)17-18-41-32(28)40)33(44)43(4)21-24-9-6-7-12-31(24)51(46,47)27-10-8-11-27/h6-7,9,12-20,22,27,42H,5,8,10-11,21H2,1-4H3,(H2,40,41)/t35-/m0/s1
• InChIKey: QIYRHZCEQXBHLG-DHUJRADRSA-N
• XLogP: 6.36
• TPSA: 150.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.79
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69274687) is [(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is CCOc1cc([C@](Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)N(C)Cc2ccccc2S(=O)(=O)C2CCC2)ccc1OC(C)C.

What is the InChIKey of [(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is QIYRHZCEQXBHLG-DHUJRADRSA-N. The full InChI is InChI=1S/C36H39F3N4O7S/c1-5-48-30-20-25(13-16-29(30)49-22(2)3)35(50-34(45)36(37,38)39,42-26-14-15-28-23(19-26)17-18-41-32(28)40)33(44)43(4)21-24-9-6-7-12-31(24)51(46,47)27-10-8-11-27/h6-7,9,12-20,22,27,42H,5,8,10-11,21H2,1-4H3,(H2,40,41)/t35-/m0/s1.

What are the key properties of [(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

[(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 728.79 g/mol, XLogP of 6.36, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-cyclobutylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69274687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).