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

C33H36F2N4O9S — CID 59479443

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

ethyl (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate (PubChem CID 59479443) has the molecular formula C33H36F2N4O9S and a molecular weight of 702.73 g/mol. Its IUPAC name is ethyl (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate
• PubChem CID: 59479443
• Molecular Formula: C33H36F2N4O9S
• Molecular Weight: 702.73 g/mol
• Exact Mass: 702.22
• IUPAC Name: ethyl (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]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)OC)ccc1S(=O)(=O)CC
• InChI: InChI=1S/C33H36F2N4O9S/c1-5-48-32(42)21-13-14-39(29(21)22-17-20(37-33(43)47-4)9-12-27(22)49(44,45)6-2)31(41)28(18-7-11-24(35)26(16-18)46-3)38-25-15-19(30(36)40)8-10-23(25)34/h7-12,15-17,21,28-29,38H,5-6,13-14H2,1-4H3,(H2,36,40)(H,37,43)/t21-,28+,29+/m0/s1
• InChIKey: VRDKSCZDOUMIFE-HUXLMHJOSA-N
• XLogP: 4.35
• TPSA: 183.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate (CID 59479443) is ethyl (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate.

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

The canonical SMILES for ethyl (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]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)OC)ccc1S(=O)(=O)CC.

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

The InChIKey is VRDKSCZDOUMIFE-HUXLMHJOSA-N. The full InChI is InChI=1S/C33H36F2N4O9S/c1-5-48-32(42)21-13-14-39(29(21)22-17-20(37-33(43)47-4)9-12-27(22)49(44,45)6-2)31(41)28(18-7-11-24(35)26(16-18)46-3)38-25-15-19(30(36)40)8-10-23(25)34/h7-12,15-17,21,28-29,38H,5-6,13-14H2,1-4H3,(H2,36,40)(H,37,43)/t21-,28+,29+/m0/s1.

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

ethyl (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 702.73 g/mol, XLogP of 4.35, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 59479443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).