2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid

C45H53N2O7PSi — CID 87678372

IUPAC2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid
SMILESC=CCc1ccccc1P(=C(C(=O)O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)c1ccc(OCCN2CCOCC2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H53N2O7PSi/c1-6-15-35-16-13-14-21-41(35)55(37-17-9-7-10-18-37,38-19-11-8-12-20-38)44(45(50)51)47-39(42(43(47)49)33(2)54-56(3,4)5)32-40(48)34-22-24-36(25-23-34)53-31-28-46-26-29-52-30-27-46/h6-14,16-25,33,39,42H,1,15,26-32H2,2-5H3,(H,50,51)/t33-,39-,42-/m1/s1
InChIKeyAFBVCPUSEXQQTQ-UEGMDZGPSA-N
MW792.99 g/mol
LogP5.97
Rot. Bonds17

About 2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid

2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid (PubChem CID 87678372) has the molecular formula C45H53N2O7PSi and a molecular weight of 792.99 g/mol. Its IUPAC name is 2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid
PubChem CID87678372
Molecular FormulaC45H53N2O7PSi
Molecular Weight792.99 g/mol
Exact Mass792.34
IUPAC Name2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid
SMILESC=CCc1ccccc1P(=C(C(=O)O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)c1ccc(OCCN2CCOCC2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H53N2O7PSi/c1-6-15-35-16-13-14-21-41(35)55(37-17-9-7-10-18-37,38-19-11-8-12-20-38)44(45(50)51)47-39(42(43(47)49)33(2)54-56(3,4)5)32-40(48)34-22-24-36(25-23-34)53-31-28-46-26-29-52-30-27-46/h6-14,16-25,33,39,42H,1,15,26-32H2,2-5H3,(H,50,51)/t33-,39-,42-/m1/s1
InChIKeyAFBVCPUSEXQQTQ-UEGMDZGPSA-N
XLogP5.97
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-1-[2-oxo-1-(triphenyl-λ5-phosphanylidene)hex-5-enyl]azetidin-2-one;(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-1-[2-oxo-1-(triphenyl-λ5-phosphanylidene)hex-5-enyl]azetidin-2-one;(3S,4R)-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-1-[2-oxo-1-(triphenyl-λ5-phosphanylidene)hex-5-enyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-one
CID 160724345
[2-[(2R,3S)-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate
CID 58714243
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 58844349
1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one
CID 66821978
2-bromo-1-[4-(2-morpholin-4-ylethoxy)phenyl]ethanone;hydrochloride
CID 87674715
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
2-[2-methyl-1-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 157283095
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
4-[2-(4-buta-1,3-dien-2-ylphenoxy)ethyl]morpholine
CID 123489921
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
N-[(Z)-1-[4-(2-morpholin-4-ylethoxy)phenyl]propylideneamino]benzamide
CID 5455254
N-benzyl-4-hydroxy-3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]azepane-1-carboxamide
CID 74505305

Frequently Asked Questions

What is the IUPAC name of 2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid?
The IUPAC name of 2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid (CID 87678372) is 2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid.
What is the SMILES notation for 2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid?
The canonical SMILES for 2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid is C=CCc1ccccc1P(=C(C(=O)O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)c1ccc(OCCN2CCOCC2)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid?
The InChIKey is AFBVCPUSEXQQTQ-UEGMDZGPSA-N. The full InChI is InChI=1S/C45H53N2O7PSi/c1-6-15-35-16-13-14-21-41(35)55(37-17-9-7-10-18-37,38-19-11-8-12-20-38)44(45(50)51)47-39(42(43(47)49)33(2)54-56(3,4)5)32-40(48)34-22-24-36(25-23-34)53-31-28-46-26-29-52-30-27-46/h6-14,16-25,33,39,42H,1,15,26-32H2,2-5H3,(H,50,51)/t33-,39-,42-/m1/s1.
What are the key properties of 2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid?
2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid has a molecular weight of 792.99 g/mol, XLogP of 5.97, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diphenyl-(2-prop-2-enylphenyl)-λ5-phosphanylidene]-2-[(2R,3S)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid is sourced from PubChem (CID 87678372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).