2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

C35H38FN5O7S — CID 69471160

About 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 69471160) has the molecular formula C35H38FN5O7S and a molecular weight of 691.78 g/mol. Its IUPAC name is 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 69471160
• Molecular Formula: C35H38FN5O7S
• Molecular Weight: 691.78 g/mol
• Exact Mass: 691.25
• IUPAC Name: 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
• SMILES: CCOc1ccc(F)c([C@@H](C(=O)N2CCC(C(=O)O)C2c2cc(NC(C)=O)ccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)c1
• InChI: InChI=1S/C35H38FN5O7S/c1-5-48-26-9-10-30(36)28(18-26)33(41(37)25-8-6-23-19-38-14-12-22(23)16-25)34(43)40-15-13-27(35(44)45)32(40)29-17-24(39-21(4)42)7-11-31(29)49(46,47)20(2)3/h6-12,14,16-20,27,32-33H,5,13,15,37H2,1-4H3,(H,39,42)(H,44,45)/t27?,32?,33-/m0/s1
• InChIKey: LUPBICUXSMQATC-XEJUJWEYSA-N
• XLogP: 5.01
• TPSA: 172.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.78
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
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 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid (CID 69471160) is 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid is CCOc1ccc(F)c([C@@H](C(=O)N2CCC(C(=O)O)C2c2cc(NC(C)=O)ccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)c1.

What is the InChIKey of 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?

The InChIKey is LUPBICUXSMQATC-XEJUJWEYSA-N. The full InChI is InChI=1S/C35H38FN5O7S/c1-5-48-26-9-10-30(36)28(18-26)33(41(37)25-8-6-23-19-38-14-12-22(23)16-25)34(43)40-15-13-27(35(44)45)32(40)29-17-24(39-21(4)42)7-11-31(29)49(46,47)20(2)3/h6-12,14,16-20,27,32-33H,5,13,15,37H2,1-4H3,(H,39,42)(H,44,45)/t27?,32?,33-/m0/s1.

What are the key properties of 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?

2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 691.78 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69471160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).