(2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate

C38H41F3N4O8S — CID 87454844

About (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate

(2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 87454844) has the molecular formula C38H41F3N4O8S and a molecular weight of 770.83 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
• PubChem CID: 87454844
• Molecular Formula: C38H41F3N4O8S
• Molecular Weight: 770.83 g/mol
• Exact Mass: 770.26
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
• SMILES: CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CC[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H]2c2ccccc2S(=O)(=O)C(C)C)ccc1OC(C)C
• InChI: InChI=1S/C38H41F3N4O8S/c1-6-51-30-20-24(11-14-29(30)52-21(2)3)32(44-25-12-13-26-23(19-25)15-17-43-34(26)42)35(46)45-18-16-28(36(47)53-37(48)38(39,40)41)33(45)27-9-7-8-10-31(27)54(49,50)22(4)5/h7-15,17,19-22,28,32-33,44H,6,16,18H2,1-5H3,(H2,42,43)/t28-,32-,33-/m1/s1
• InChIKey: OFCTYBWEXIDENX-WDZQTAOZSA-N
• XLogP: 6.56
• TPSA: 167.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.83
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate (CID 87454844) is (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate is CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CC[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H]2c2ccccc2S(=O)(=O)C(C)C)ccc1OC(C)C.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?

The InChIKey is OFCTYBWEXIDENX-WDZQTAOZSA-N. The full InChI is InChI=1S/C38H41F3N4O8S/c1-6-51-30-20-24(11-14-29(30)52-21(2)3)32(44-25-12-13-26-23(19-25)15-17-43-34(26)42)35(46)45-18-16-28(36(47)53-37(48)38(39,40)41)33(45)27-9-7-8-10-31(27)54(49,50)22(4)5/h7-15,17,19-22,28,32-33,44H,6,16,18H2,1-5H3,(H2,42,43)/t28-,32-,33-/m1/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?

(2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 770.83 g/mol, XLogP of 6.56, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 87454844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).