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

C33H37F2N5O8S — CID 70569832

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

ethyl (2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylate (PubChem CID 70569832) has the molecular formula C33H37F2N5O8S and a molecular weight of 701.75 g/mol. Its IUPAC name is ethyl (2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylate
• PubChem CID: 70569832
• Molecular Formula: C33H37F2N5O8S
• Molecular Weight: 701.75 g/mol
• Exact Mass: 701.23
• IUPAC Name: ethyl (2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]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(=O)N(C)C)ccc1S(C)(=O)=O
• InChI: InChI=1S/C33H37F2N5O8S/c1-6-48-32(43)21-13-14-40(29(21)22-17-20(37-33(44)39(2)3)9-12-27(22)49(5,45)46)31(42)28(18-7-11-24(35)26(16-18)47-4)38-25-15-19(30(36)41)8-10-23(25)34/h7-12,15-17,21,28-29,38H,6,13-14H2,1-5H3,(H2,36,41)(H,37,44)/t21-,28-,29+/m0/s1
• InChIKey: LQPNCAUBUPVRRR-DUPMHHLHSA-N
• XLogP: 3.88
• TPSA: 177.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.75
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylate (CID 70569832) is ethyl (2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylate.

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

The canonical SMILES for ethyl (2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]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(=O)N(C)C)ccc1S(C)(=O)=O.

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

The InChIKey is LQPNCAUBUPVRRR-DUPMHHLHSA-N. The full InChI is InChI=1S/C33H37F2N5O8S/c1-6-48-32(43)21-13-14-40(29(21)22-17-20(37-33(44)39(2)3)9-12-27(22)49(5,45)46)31(42)28(18-7-11-24(35)26(16-18)47-4)38-25-15-19(30(36)41)8-10-23(25)34/h7-12,15-17,21,28-29,38H,6,13-14H2,1-5H3,(H2,36,41)(H,37,44)/t21-,28-,29+/m0/s1.

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

ethyl (2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylate has a molecular weight of 701.75 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 70569832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).