[(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate

C37H38F3N3O6 — CID 91292483

IUPAC[(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate
SMILESC=Cc1ccccc1[C@H]1N(OC(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C(C)(C)C)C(=O)[C@@]1(C)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C37H38F3N3O6/c1-6-24-14-10-11-18-27(24)31-36(5,42-29(22-48-34(42)47)25-15-8-7-9-16-25)33(46)43(31)49-32(45)28(35(2,3)4)20-30(44)41-21-23-13-12-17-26(19-23)37(38,39)40/h6-19,28-29,31H,1,20-22H2,2-5H3,(H,41,44)/t28?,29-,31-,36+/m1/s1
InChIKeyKPAYCQYGQSMWJA-XINQPICNSA-N
MW677.72 g/mol
LogP7.01
Rot. Bonds10

About [(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate

[(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate (PubChem CID 91292483) has the molecular formula C37H38F3N3O6 and a molecular weight of 677.72 g/mol. Its IUPAC name is [(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate.

Molecular Properties

Compound Name[(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate
PubChem CID91292483
Molecular FormulaC37H38F3N3O6
Molecular Weight677.72 g/mol
Exact Mass677.27
IUPAC Name[(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate
SMILESC=Cc1ccccc1[C@H]1N(OC(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C(C)(C)C)C(=O)[C@@]1(C)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C37H38F3N3O6/c1-6-24-14-10-11-18-27(24)31-36(5,42-29(22-48-34(42)47)25-15-8-7-9-16-25)33(46)43(31)49-32(45)28(35(2,3)4)20-30(44)41-21-23-13-12-17-26(19-23)37(38,39)40/h6-19,28-29,31H,1,20-22H2,2-5H3,(H,41,44)/t28?,29-,31-,36+/m1/s1
InChIKeyKPAYCQYGQSMWJA-XINQPICNSA-N
XLogP7.01
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.72
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate with MolForge

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Related Compounds

tert-butyl (2R)-2-benzyl-2-[(3S,4R)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
CID 134870452
tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 24895682
(2S)-2-[(3S)-2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 138474911
tert-butyl (2R)-2-methyl-2-[(3S,4R)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
CID 14506186
(3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 175060066
4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 160683727
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
2-[2-[2-(2-methoxyphenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 67530558
(2S)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
CID 126703271
(4S)-3-[(3R)-3-hydroxy-2,2-dimethylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134277901

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate?
The IUPAC name of [(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate (CID 91292483) is [(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate.
What is the SMILES notation for [(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate?
The canonical SMILES for [(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate is C=Cc1ccccc1[C@H]1N(OC(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C(C)(C)C)C(=O)[C@@]1(C)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate?
The InChIKey is KPAYCQYGQSMWJA-XINQPICNSA-N. The full InChI is InChI=1S/C37H38F3N3O6/c1-6-24-14-10-11-18-27(24)31-36(5,42-29(22-48-34(42)47)25-15-8-7-9-16-25)33(46)43(31)49-32(45)28(35(2,3)4)20-30(44)41-21-23-13-12-17-26(19-23)37(38,39)40/h6-19,28-29,31H,1,20-22H2,2-5H3,(H,41,44)/t28?,29-,31-,36+/m1/s1.
What are the key properties of [(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate?
[(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate has a molecular weight of 677.72 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(2-ethenylphenyl)-3-methyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl] 3,3-dimethyl-2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]butanoate is sourced from PubChem (CID 91292483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).