(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide

C36H39ClF3N7O7S — CID 175874115

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 175874115) has the molecular formula C36H39ClF3N7O7S and a molecular weight of 806.26 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 175874115
• Molecular Formula: C36H39ClF3N7O7S
• Molecular Weight: 806.26 g/mol
• Exact Mass: 805.23
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: CNCCOCCOCCNS(=O)(=O)c1cc(F)cc(N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C36H39ClF3N7O7S/c1-42-10-12-53-14-15-54-13-11-44-55(51,52)27-18-24(38)17-26(19-27)46(35(50)30-6-7-32(48)47(30)31-16-23(22-41)8-9-43-31)33(28-4-2-3-5-29(28)37)34(49)45-25-20-36(39,40)21-25/h2-5,8-9,16-19,25,30,33,42,44H,6-7,10-15,20-21H2,1H3,(H,45,49)/t30-,33-/m0/s1
• InChIKey: HGEMYPKKYWDVCC-DITALETJSA-N
• XLogP: 3.46
• TPSA: 183.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.26
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide (CID 175874115) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide is CNCCOCCOCCNS(=O)(=O)c1cc(F)cc(N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.

What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is HGEMYPKKYWDVCC-DITALETJSA-N. The full InChI is InChI=1S/C36H39ClF3N7O7S/c1-42-10-12-53-14-15-54-13-11-44-55(51,52)27-18-24(38)17-26(19-27)46(35(50)30-6-7-32(48)47(30)31-16-23(22-41)8-9-43-31)33(28-4-2-3-5-29(28)37)34(49)45-25-20-36(39,40)21-25/h2-5,8-9,16-19,25,30,33,42,44H,6-7,10-15,20-21H2,1H3,(H,45,49)/t30-,33-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 806.26 g/mol, XLogP of 3.46, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 175874115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).