(4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate

C41H59N2O7PS — CID 18397149

IUPAC(4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate
SMILESCCCCP(CCCC)(CCCC)=C(C(=O)OCc1ccc(OC)cc1)N1C(=O)[C@@H](NC(=O)Cc2ccccc2)[C@H]1SCC(=O)[C@@H]1CCC(C)(C)O1
InChIInChI=1S/C41H59N2O7PS/c1-7-10-24-51(25-11-8-2,26-12-9-3)38(40(47)49-28-31-18-20-32(48-6)21-19-31)43-37(46)36(42-35(45)27-30-16-14-13-15-17-30)39(43)52-29-33(44)34-22-23-41(4,5)50-34/h13-21,34,36,39H,7-12,22-29H2,1-6H3,(H,42,45)/t34-,36+,39+/m0/s1
InChIKeyZCDYHVXUKLRQBN-CCVOCTSPSA-N
MW754.97 g/mol
LogP7.44
Rot. Bonds21

About (4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate

(4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate (PubChem CID 18397149) has the molecular formula C41H59N2O7PS and a molecular weight of 754.97 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate
PubChem CID18397149
Molecular FormulaC41H59N2O7PS
Molecular Weight754.97 g/mol
Exact Mass754.38
IUPAC Name(4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate
SMILESCCCCP(CCCC)(CCCC)=C(C(=O)OCc1ccc(OC)cc1)N1C(=O)[C@@H](NC(=O)Cc2ccccc2)[C@H]1SCC(=O)[C@@H]1CCC(C)(C)O1
InChIInChI=1S/C41H59N2O7PS/c1-7-10-24-51(25-11-8-2,26-12-9-3)38(40(47)49-28-31-18-20-32(48-6)21-19-31)43-37(46)36(42-35(45)27-30-16-14-13-15-17-30)39(43)52-29-33(44)34-22-23-41(4,5)50-34/h13-21,34,36,39H,7-12,22-29H2,1-6H3,(H,42,45)/t34-,36+,39+/m0/s1
InChIKeyZCDYHVXUKLRQBN-CCVOCTSPSA-N
XLogP7.44
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.97
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate
CID 18396290
(4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate
CID 54273755
methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate
CID 88599986
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
(4-methoxyphenyl)methyl (2S,4S,5S,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98159171
(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10671346
(4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclopropyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate
CID 10720297
(4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 10509480
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11091424
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
(4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate
CID 86755102

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate (CID 18397149) is (4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate is CCCCP(CCCC)(CCCC)=C(C(=O)OCc1ccc(OC)cc1)N1C(=O)[C@@H](NC(=O)Cc2ccccc2)[C@H]1SCC(=O)[C@@H]1CCC(C)(C)O1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate?
The InChIKey is ZCDYHVXUKLRQBN-CCVOCTSPSA-N. The full InChI is InChI=1S/C41H59N2O7PS/c1-7-10-24-51(25-11-8-2,26-12-9-3)38(40(47)49-28-31-18-20-32(48-6)21-19-31)43-37(46)36(42-35(45)27-30-16-14-13-15-17-30)39(43)52-29-33(44)34-22-23-41(4,5)50-34/h13-21,34,36,39H,7-12,22-29H2,1-6H3,(H,42,45)/t34-,36+,39+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate?
(4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate has a molecular weight of 754.97 g/mol, XLogP of 7.44, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 18397149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).