N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid

C35H40F3N5O8S — CID 69108877

About N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid

N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 69108877) has the molecular formula C35H40F3N5O8S and a molecular weight of 747.79 g/mol. Its IUPAC name is N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69108877
• Molecular Formula: C35H40F3N5O8S
• Molecular Weight: 747.79 g/mol
• Exact Mass: 747.25
• IUPAC Name: N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cc(C(C(=O)NCc2cc(NC(C)=O)ccc2S(=O)(=O)CC)N(N)c2ccc3cnccc3c2)ccc1OC(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H39N5O6S.C2HF3O2/c1-6-43-30-18-24(9-12-29(30)44-21(3)4)32(38(34)28-11-8-25-19-35-15-14-23(25)17-28)33(40)36-20-26-16-27(37-22(5)39)10-13-31(26)45(41,42)7-2;3-2(4,5)1(6)7/h8-19,21,32H,6-7,20,34H2,1-5H3,(H,36,40)(H,37,39);(H,6,7)
• InChIKey: RZYQRRBPVLVEFP-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 190.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.79
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid (CID 69108877) is N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid is CCOc1cc(C(C(=O)NCc2cc(NC(C)=O)ccc2S(=O)(=O)CC)N(N)c2ccc3cnccc3c2)ccc1OC(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is RZYQRRBPVLVEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O6S.C2HF3O2/c1-6-43-30-18-24(9-12-29(30)44-21(3)4)32(38(34)28-11-8-25-19-35-15-14-23(25)17-28)33(40)36-20-26-16-27(37-22(5)39)10-13-31(26)45(41,42)7-2;3-2(4,5)1(6)7/h8-19,21,32H,6-7,20,34H2,1-5H3,(H,36,40)(H,37,39);(H,6,7).

What are the key properties of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 747.79 g/mol, XLogP of 5.54, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69108877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).