methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate

C31H32F2N4O8S — CID 88775970

About methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate

methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate (PubChem CID 88775970) has the molecular formula C31H32F2N4O8S and a molecular weight of 658.68 g/mol. Its IUPAC name is methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate
• PubChem CID: 88775970
• Molecular Formula: C31H32F2N4O8S
• Molecular Weight: 658.68 g/mol
• Exact Mass: 658.19
• IUPAC Name: methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate
• SMILES: CCS(=O)(=O)c1ccc(NC(=O)OC)cc1[C@H]1[C@H](C=O)CCN1C(=O)[C@H](Nc1cc(C(N)=O)ccc1F)c1ccc(F)c(OC)c1
• InChI: InChI=1S/C31H32F2N4O8S/c1-4-46(42,43)26-10-7-20(35-31(41)45-3)15-21(26)28-19(16-38)11-12-37(28)30(40)27(17-5-9-23(33)25(14-17)44-2)36-24-13-18(29(34)39)6-8-22(24)32/h5-10,13-16,19,27-28,36H,4,11-12H2,1-3H3,(H2,34,39)(H,35,41)/t19-,27+,28+/m0/s1
• InChIKey: DKYHHNKTQZWDRE-DTHMXLAUSA-N
• XLogP: 3.99
• TPSA: 174.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.68
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?

The IUPAC name of methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate (CID 88775970) is methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate.

What is the SMILES notation for methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?

The canonical SMILES for methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate is CCS(=O)(=O)c1ccc(NC(=O)OC)cc1[C@H]1[C@H](C=O)CCN1C(=O)[C@H](Nc1cc(C(N)=O)ccc1F)c1ccc(F)c(OC)c1.

What is the InChIKey of methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?

The InChIKey is DKYHHNKTQZWDRE-DTHMXLAUSA-N. The full InChI is InChI=1S/C31H32F2N4O8S/c1-4-46(42,43)26-10-7-20(35-31(41)45-3)15-21(26)28-19(16-38)11-12-37(28)30(40)27(17-5-9-23(33)25(14-17)44-2)36-24-13-18(29(34)39)6-8-22(24)32/h5-10,13-16,19,27-28,36H,4,11-12H2,1-3H3,(H2,34,39)(H,35,41)/t19-,27+,28+/m0/s1.

What are the key properties of methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?

methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate has a molecular weight of 658.68 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate is sourced from PubChem (CID 88775970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).