3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C32H32F3N5O8 — CID 69109286

About 3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69109286) has the molecular formula C32H32F3N5O8 and a molecular weight of 671.63 g/mol. Its IUPAC name is 3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 69109286
• Molecular Formula: C32H32F3N5O8
• Molecular Weight: 671.63 g/mol
• Exact Mass: 671.22
• IUPAC Name: 3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc([C@H](C(=O)NC(CC(=O)O)c2cccc(NC(C)=O)c2)N(N)c2ccc3cnccc3c2)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H31N5O6.C2HF3O2/c1-18(36)33-23-6-4-5-20(13-23)25(16-28(37)38)34-30(39)29(21-8-10-26(40-2)27(15-21)41-3)35(31)24-9-7-22-17-32-12-11-19(22)14-24;3-2(4,5)1(6)7/h4-15,17,25,29H,16,31H2,1-3H3,(H,33,36)(H,34,39)(H,37,38);(H,6,7)/t25?,29-;/m1./s1
• InChIKey: CSYULSRIGVGJSJ-BYNXYREKSA-N
• XLogP: 4.60
• TPSA: 193.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.63
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 69109286) is 3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is COc1ccc([C@H](C(=O)NC(CC(=O)O)c2cccc(NC(C)=O)c2)N(N)c2ccc3cnccc3c2)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CSYULSRIGVGJSJ-BYNXYREKSA-N. The full InChI is InChI=1S/C30H31N5O6.C2HF3O2/c1-18(36)33-23-6-4-5-20(13-23)25(16-28(37)38)34-30(39)29(21-8-10-26(40-2)27(15-21)41-3)35(31)24-9-7-22-17-32-12-11-19(22)14-24;3-2(4,5)1(6)7/h4-15,17,25,29H,16,31H2,1-3H3,(H,33,36)(H,34,39)(H,37,38);(H,6,7)/t25?,29-;/m1./s1.

What are the key properties of 3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 671.63 g/mol, XLogP of 4.60, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69109286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).