butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate

C37H38F3N3O6 — CID 129281328

IUPACbutyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate
SMILESCCCCOC(=O)C[C@H](C(=O)N(C)Cc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C37H38F3N3O6/c1-3-4-20-48-32(44)22-30(34(45)41(2)23-26-14-11-17-28(21-26)37(38,39)40)42-29(19-18-25-12-7-5-8-13-25)33(35(42)46)43-31(24-49-36(43)47)27-15-9-6-10-16-27/h5-19,21,29-31,33H,3-4,20,22-24H2,1-2H3/b19-18+/t29-,30-,31-,33+/m1/s1
InChIKeyWQEOGGFGWRYSEA-QFLAHRDOSA-N
MW677.72 g/mol
LogP6.25
Rot. Bonds13

About butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate

butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate (PubChem CID 129281328) has the molecular formula C37H38F3N3O6 and a molecular weight of 677.72 g/mol. Its IUPAC name is butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate.

Molecular Properties

Compound Namebutyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate
PubChem CID129281328
Molecular FormulaC37H38F3N3O6
Molecular Weight677.72 g/mol
Exact Mass677.27
IUPAC Namebutyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate
SMILESCCCCOC(=O)C[C@H](C(=O)N(C)Cc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C37H38F3N3O6/c1-3-4-20-48-32(44)22-30(34(45)41(2)23-26-14-11-17-28(21-26)37(38,39)40)42-29(19-18-25-12-7-5-8-13-25)33(35(42)46)43-31(24-49-36(43)47)27-15-9-6-10-16-27/h5-19,21,29-31,33H,3-4,20,22-24H2,1-2H3/b19-18+/t29-,30-,31-,33+/m1/s1
InChIKeyWQEOGGFGWRYSEA-QFLAHRDOSA-N
XLogP6.25
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.72
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate?
The IUPAC name of butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate (CID 129281328) is butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate.
What is the SMILES notation for butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate?
The canonical SMILES for butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate is CCCCOC(=O)C[C@H](C(=O)N(C)Cc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate?
The InChIKey is WQEOGGFGWRYSEA-QFLAHRDOSA-N. The full InChI is InChI=1S/C37H38F3N3O6/c1-3-4-20-48-32(44)22-30(34(45)41(2)23-26-14-11-17-28(21-26)37(38,39)40)42-29(19-18-25-12-7-5-8-13-25)33(35(42)46)43-31(24-49-36(43)47)27-15-9-6-10-16-27/h5-19,21,29-31,33H,3-4,20,22-24H2,1-2H3/b19-18+/t29-,30-,31-,33+/m1/s1.
What are the key properties of butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate?
butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate has a molecular weight of 677.72 g/mol, XLogP of 6.25, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoate is sourced from PubChem (CID 129281328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).