(2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C40H38F3N3O4S — CID 135756367

About (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

(2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 135756367) has the molecular formula C40H38F3N3O4S and a molecular weight of 713.82 g/mol. Its IUPAC name is (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
• PubChem CID: 135756367
• Molecular Formula: C40H38F3N3O4S
• Molecular Weight: 713.82 g/mol
• Exact Mass: 713.25
• IUPAC Name: (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
• SMILES: O=C(NCc1cccc(C(F)(F)F)c1)[C@H](CCSCCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
• InChI: InChI=1S/C40H38F3N3O4S/c41-40(42,43)32-18-10-15-30(25-32)26-44-37(47)34(22-24-51-23-21-29-13-6-2-7-14-29)45-33(20-19-28-11-4-1-5-12-28)36(38(45)48)46-35(27-50-39(46)49)31-16-8-3-9-17-31/h1-20,25,33-36H,21-24,26-27H2,(H,44,47)/b20-19+/t33-,34+,35-,36+/m1/s1
• InChIKey: KVWXVTRRVXSPBA-HDDANDPWSA-N
• XLogP: 7.54
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.82
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?

The IUPAC name of (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 135756367) is (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

What is the SMILES notation for (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?

The canonical SMILES for (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is O=C(NCc1cccc(C(F)(F)F)c1)[C@H](CCSCCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1.

What is the InChIKey of (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?

The InChIKey is KVWXVTRRVXSPBA-HDDANDPWSA-N. The full InChI is InChI=1S/C40H38F3N3O4S/c41-40(42,43)32-18-10-15-30(25-32)26-44-37(47)34(22-24-51-23-21-29-13-6-2-7-14-29)45-33(20-19-28-11-4-1-5-12-28)36(38(45)48)46-35(27-50-39(46)49)31-16-8-3-9-17-31/h1-20,25,33-36H,21-24,26-27H2,(H,44,47)/b20-19+/t33-,34+,35-,36+/m1/s1.

What are the key properties of (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?

(2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 713.82 g/mol, XLogP of 7.54, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 135756367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).