ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate

C32H34F2N4O8S — CID 70569788

About ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate

ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate (PubChem CID 70569788) has the molecular formula C32H34F2N4O8S and a molecular weight of 672.71 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate
• PubChem CID: 70569788
• Molecular Formula: C32H34F2N4O8S
• Molecular Weight: 672.71 g/mol
• Exact Mass: 672.21
• IUPAC Name: ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCN(C(=O)[C@@H](Nc2cc(C(N)=O)ccc2F)c2ccc(F)c(OC)c2)[C@H]1c1cc(NC(C)=O)ccc1S(C)(=O)=O
• InChI: InChI=1S/C32H34F2N4O8S/c1-5-46-32(42)21-12-13-38(29(21)22-16-20(36-17(2)39)8-11-27(22)47(4,43)44)31(41)28(18-6-10-24(34)26(15-18)45-3)37-25-14-19(30(35)40)7-9-23(25)33/h6-11,14-16,21,28-29,37H,5,12-13H2,1-4H3,(H2,35,40)(H,36,39)/t21-,28+,29-/m1/s1
• InChIKey: HRHDAGPOYFSDOD-SPTGULJVSA-N
• XLogP: 3.74
• TPSA: 174.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.71
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate?

The IUPAC name of ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate (CID 70569788) is ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CCN(C(=O)[C@@H](Nc2cc(C(N)=O)ccc2F)c2ccc(F)c(OC)c2)[C@H]1c1cc(NC(C)=O)ccc1S(C)(=O)=O.

What is the InChIKey of ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate?

The InChIKey is HRHDAGPOYFSDOD-SPTGULJVSA-N. The full InChI is InChI=1S/C32H34F2N4O8S/c1-5-46-32(42)21-12-13-38(29(21)22-16-20(36-17(2)39)8-11-27(22)47(4,43)44)31(41)28(18-6-10-24(34)26(15-18)45-3)37-25-14-19(30(35)40)7-9-23(25)33/h6-11,14-16,21,28-29,37H,5,12-13H2,1-4H3,(H2,35,40)(H,36,39)/t21-,28+,29-/m1/s1.

What are the key properties of ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate?

ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate has a molecular weight of 672.71 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 70569788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).