tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate

C37H38F3N3O6 — CID 141240646

IUPACtert-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-(2-phenylethenyl)azetidin-1-yl]butanoate
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@@H](CC(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1C=Cc1ccccc1
InChIInChI=1S/C37H38F3N3O6/c1-36(2,3)49-31(44)21-29(33(45)41(4)22-25-14-11-17-27(20-25)37(38,39)40)42-28(19-18-24-12-7-5-8-13-24)32(34(42)46)43-30(23-48-35(43)47)26-15-9-6-10-16-26/h5-20,28-30,32H,21-23H2,1-4H3/t28-,29-,30-,32+/m1/s1
InChIKeyVYTKADFCUYUIQQ-NLLMHJBRSA-N
MW677.72 g/mol
LogP6.25
Rot. Bonds10

About tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate

tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate (PubChem CID 141240646) has the molecular formula C37H38F3N3O6 and a molecular weight of 677.72 g/mol. Its IUPAC name is tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-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-(2-phenylethenyl)azetidin-1-yl]butanoate
PubChem CID141240646
Molecular FormulaC37H38F3N3O6
Molecular Weight677.72 g/mol
Exact Mass677.27
IUPAC Nametert-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-(2-phenylethenyl)azetidin-1-yl]butanoate
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@@H](CC(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1C=Cc1ccccc1
InChIInChI=1S/C37H38F3N3O6/c1-36(2,3)49-31(44)21-29(33(45)41(4)22-25-14-11-17-27(20-25)37(38,39)40)42-28(19-18-24-12-7-5-8-13-24)32(34(42)46)43-30(23-48-35(43)47)26-15-9-6-10-16-26/h5-20,28-30,32H,21-23H2,1-4H3/t28-,29-,30-,32+/m1/s1
InChIKeyVYTKADFCUYUIQQ-NLLMHJBRSA-N
XLogP6.25
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

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

Analyze tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

Srx-251
CID 11686429
(2R)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 11513323
2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide
CID 44428551
(S)-N-(3-(trifluoromethyl)benzyl)-4-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)-4-(4-(piperidin-1-yl)piperidin-1-yl)butanamide
CID 15976308
(R)-N-(3-(trifluoromethyl)benzyl)-5-(4-butylpiperazin-1-yl)-5-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 24894462
(S)-N-(3-(trifluoromethyl)benzyl)-4-methyl-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 44428430
N-(3-(trifluoromethyl)benzyl)-3-(4-isopropylpiperazin-1-yl)-3-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)propanamide
CID 44428489
N-(3-(trifluoromethyl)benzyl)-3-(2-(2-aminoethyl)piperidin-1-yl)-3-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)propanamide
CID 44428491
4-amino-1-benzyl-1-[(3S)-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)propanoyl]piperidin-1-ium
CID 44428492
(3S)-3-amino-1-benzyl-1-[(3S)-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)propanoyl]pyrrolidin-1-ium
CID 44428493
(S)-N-(3-(trifluoromethyl)benzyl)-4-(4-benzyl-1,4-diazepan-1-yl)-4-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)butanamide
CID 44428494
(S)-N-(3-(trifluoromethyl)benzyl)-4-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)-4-(4-(2-(piperidin-1-yl)ethyl)piperidin-1-yl)butanamide
CID 44428495

Frequently Asked Questions

What is the IUPAC name of tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate?
The IUPAC name of tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate (CID 141240646) is tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate.
What is the SMILES notation for tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate?
The canonical SMILES for tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate is CN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@@H](CC(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1C=Cc1ccccc1.
What is the InChIKey of tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate?
The InChIKey is VYTKADFCUYUIQQ-NLLMHJBRSA-N. The full InChI is InChI=1S/C37H38F3N3O6/c1-36(2,3)49-31(44)21-29(33(45)41(4)22-25-14-11-17-27(20-25)37(38,39)40)42-28(19-18-24-12-7-5-8-13-24)32(34(42)46)43-30(23-48-35(43)47)26-15-9-6-10-16-26/h5-20,28-30,32H,21-23H2,1-4H3/t28-,29-,30-,32+/m1/s1.
What are the key properties of tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate?
tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate has a molecular weight of 677.72 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-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-(2-phenylethenyl)azetidin-1-yl]butanoate is sourced from PubChem (CID 141240646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).