4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid

C33H30F3N3O6 — CID 66587156

IUPAC4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)C(CC(=O)O)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1
InChIInChI=1S/C33H30F3N3O6/c1-37(19-22-11-8-14-24(17-22)33(34,35)36)30(42)26(18-28(40)41)38-25(16-15-21-9-4-2-5-10-21)29(31(38)43)39-27(20-45-32(39)44)23-12-6-3-7-13-23/h2-17,25-27,29H,18-20H2,1H3,(H,40,41)/t25?,26?,27-,29?/m1/s1
InChIKeyKZWGUVMRIJLOEO-WEJNOHNVSA-N
MW621.61 g/mol
LogP4.99
Rot. Bonds10

About 4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid

4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid (PubChem CID 66587156) has the molecular formula C33H30F3N3O6 and a molecular weight of 621.61 g/mol. Its IUPAC name is 4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid
PubChem CID66587156
Molecular FormulaC33H30F3N3O6
Molecular Weight621.61 g/mol
Exact Mass621.21
IUPAC Name4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)C(CC(=O)O)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1
InChIInChI=1S/C33H30F3N3O6/c1-37(19-22-11-8-14-24(17-22)33(34,35)36)30(42)26(18-28(40)41)38-25(16-15-21-9-4-2-5-10-21)29(31(38)43)39-27(20-45-32(39)44)23-12-6-3-7-13-23/h2-17,25-27,29H,18-20H2,1H3,(H,40,41)/t25?,26?,27-,29?/m1/s1
InChIKeyKZWGUVMRIJLOEO-WEJNOHNVSA-N
XLogP4.99
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid?
The IUPAC name of 4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid (CID 66587156) is 4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid?
The canonical SMILES for 4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid is CN(Cc1cccc(C(F)(F)F)c1)C(=O)C(CC(=O)O)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1.
What is the InChIKey of 4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid?
The InChIKey is KZWGUVMRIJLOEO-WEJNOHNVSA-N. The full InChI is InChI=1S/C33H30F3N3O6/c1-37(19-22-11-8-14-24(17-22)33(34,35)36)30(42)26(18-28(40)41)38-25(16-15-21-9-4-2-5-10-21)29(31(38)43)39-27(20-45-32(39)44)23-12-6-3-7-13-23/h2-17,25-27,29H,18-20H2,1H3,(H,40,41)/t25?,26?,27-,29?/m1/s1.
What are the key properties of 4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid?
4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid has a molecular weight of 621.61 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]butanoic acid is sourced from PubChem (CID 66587156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).