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

C30H30F2N4O8S — CID 88776223

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

methyl N-[3-[(2R,3R)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-hydroxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate (PubChem CID 88776223) has the molecular formula C30H30F2N4O8S and a molecular weight of 644.65 g/mol. Its IUPAC name is methyl N-[3-[(2R,3R)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-hydroxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[(2R,3R)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-hydroxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate
• PubChem CID: 88776223
• Molecular Formula: C30H30F2N4O8S
• Molecular Weight: 644.65 g/mol
• Exact Mass: 644.18
• IUPAC Name: methyl N-[3-[(2R,3R)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-hydroxyphenyl)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(O)c1
• InChI: InChI=1S/C30H30F2N4O8S/c1-3-45(42,43)25-9-6-19(34-30(41)44-2)14-20(25)27-18(15-37)10-11-36(27)29(40)26(16-4-8-22(32)24(38)13-16)35-23-12-17(28(33)39)5-7-21(23)31/h4-9,12-15,18,26-27,35,38H,3,10-11H2,1-2H3,(H2,33,39)(H,34,41)/t18-,26-,27+/m0/s1
• InChIKey: XBANCQXLDNSKSK-RHLLTPQKSA-N
• XLogP: 3.68
• TPSA: 185.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
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-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-hydroxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?

The IUPAC name of methyl N-[3-[(2R,3R)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-hydroxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate (CID 88776223) is methyl N-[3-[(2R,3R)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-hydroxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate.

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

The canonical SMILES for methyl N-[3-[(2R,3R)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-hydroxyphenyl)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(O)c1.

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

The InChIKey is XBANCQXLDNSKSK-RHLLTPQKSA-N. The full InChI is InChI=1S/C30H30F2N4O8S/c1-3-45(42,43)25-9-6-19(34-30(41)44-2)14-20(25)27-18(15-37)10-11-36(27)29(40)26(16-4-8-22(32)24(38)13-16)35-23-12-17(28(33)39)5-7-21(23)31/h4-9,12-15,18,26-27,35,38H,3,10-11H2,1-2H3,(H2,33,39)(H,34,41)/t18-,26-,27+/m0/s1.

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

methyl N-[3-[(2R,3R)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-hydroxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate has a molecular weight of 644.65 g/mol, XLogP of 3.68, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[(2R,3R)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-hydroxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate is sourced from PubChem (CID 88776223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).