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

C31H32F2N4O8S — CID 88776653

IUPACmethyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate
SMILESCCS(=O)(=O)c1ccc(NC(=O)OC)cc1[C@H]1[C@@H](C=O)CCN1C(=O)[C@@H](Nc1ccc(F)c(C(N)=O)c1)c1ccc(F)c(OC)c1
InChIInChI=1S/C31H32F2N4O8S/c1-4-46(42,43)26-10-7-20(36-31(41)45-3)15-22(26)28-18(16-38)11-12-37(28)30(40)27(17-5-8-24(33)25(13-17)44-2)35-19-6-9-23(32)21(14-19)29(34)39/h5-10,13-16,18,27-28,35H,4,11-12H2,1-3H3,(H2,34,39)(H,36,41)/t18-,27+,28-/m1/s1
InChIKeyUDXYVIYJGOIWDU-OFDZLUAPSA-N
MW658.68 g/mol
LogP3.99
Rot. Bonds11

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

methyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate (PubChem CID 88776653) has the molecular formula C31H32F2N4O8S and a molecular weight of 658.68 g/mol. Its IUPAC name is methyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate
PubChem CID88776653
Molecular FormulaC31H32F2N4O8S
Molecular Weight658.68 g/mol
Exact Mass658.19
IUPAC Namemethyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate
SMILESCCS(=O)(=O)c1ccc(NC(=O)OC)cc1[C@H]1[C@@H](C=O)CCN1C(=O)[C@@H](Nc1ccc(F)c(C(N)=O)c1)c1ccc(F)c(OC)c1
InChIInChI=1S/C31H32F2N4O8S/c1-4-46(42,43)26-10-7-20(36-31(41)45-3)15-22(26)28-18(16-38)11-12-37(28)30(40)27(17-5-8-24(33)25(13-17)44-2)35-19-6-9-23(32)21(14-19)29(34)39/h5-10,13-16,18,27-28,35H,4,11-12H2,1-3H3,(H2,34,39)(H,36,41)/t18-,27+,28-/m1/s1
InChIKeyUDXYVIYJGOIWDU-OFDZLUAPSA-N
XLogP3.99
TPSA174.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.68
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?
The IUPAC name of methyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate (CID 88776653) is methyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?
The canonical SMILES for methyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-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](Nc1ccc(F)c(C(N)=O)c1)c1ccc(F)c(OC)c1.
What is the InChIKey of methyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?
The InChIKey is UDXYVIYJGOIWDU-OFDZLUAPSA-N. The full InChI is InChI=1S/C31H32F2N4O8S/c1-4-46(42,43)26-10-7-20(36-31(41)45-3)15-22(26)28-18(16-38)11-12-37(28)30(40)27(17-5-8-24(33)25(13-17)44-2)35-19-6-9-23(32)21(14-19)29(34)39/h5-10,13-16,18,27-28,35H,4,11-12H2,1-3H3,(H2,34,39)(H,36,41)/t18-,27+,28-/m1/s1.
What are the key properties of methyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate?
methyl N-[3-[(2R,3S)-1-[(2S)-2-(3-carbamoyl-4-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,3S)-1-[(2S)-2-(3-carbamoyl-4-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate is sourced from PubChem (CID 88776653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).