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

C30H28F4N4O7 — CID 69109274

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

(3R)-3-[[2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69109274) has the molecular formula C30H28F4N4O7 and a molecular weight of 632.57 g/mol. Its IUPAC name is (3R)-3-[[2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 69109274
• Molecular Formula: C30H28F4N4O7
• Molecular Weight: 632.57 g/mol
• Exact Mass: 632.19
• IUPAC Name: (3R)-3-[[2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C(C(=O)N[C@H](CC(=O)O)c2ccccc2F)N(N)c2ccc3cnccc3c2)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H27FN4O5.C2HF3O2/c1-37-24-10-8-18(14-25(24)38-2)27(33(30)20-9-7-19-16-31-12-11-17(19)13-20)28(36)32-23(15-26(34)35)21-5-3-4-6-22(21)29;3-2(4,5)1(6)7/h3-14,16,23,27H,15,30H2,1-2H3,(H,32,36)(H,34,35);(H,6,7)/t23-,27?;/m1./s1
• InChIKey: BNRSHHJZPWKWQZ-HGCNFWGTSA-N
• XLogP: 4.78
• TPSA: 164.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.57
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (3R)-3-[[2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid (CID 69109274) is (3R)-3-[[2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3R)-3-[[2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid is COc1ccc(C(C(=O)N[C@H](CC(=O)O)c2ccccc2F)N(N)c2ccc3cnccc3c2)cc1OC.O=C(O)C(F)(F)F.

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

The InChIKey is BNRSHHJZPWKWQZ-HGCNFWGTSA-N. The full InChI is InChI=1S/C28H27FN4O5.C2HF3O2/c1-37-24-10-8-18(14-25(24)38-2)27(33(30)20-9-7-19-16-31-12-11-17(19)13-20)28(36)32-23(15-26(34)35)21-5-3-4-6-22(21)29;3-2(4,5)1(6)7/h3-14,16,23,27H,15,30H2,1-2H3,(H,32,36)(H,34,35);(H,6,7)/t23-,27?;/m1./s1.

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

(3R)-3-[[2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 632.57 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69109274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).