benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C43H36Cl3N2O9PS — CID 20530279

IUPACbenzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESO=C(COc1ccccc1)NC1C(=O)N(C(C(=O)OCc2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1SC(=O)COC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C43H36Cl3N2O9PS/c44-43(45,46)29-57-42(53)56-28-36(50)59-40-37(47-35(49)27-54-31-18-8-2-9-19-31)38(51)48(40)39(41(52)55-26-30-16-6-1-7-17-30)58(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,37,40H,26-29H2,(H,47,49)
InChIKeyHXBHXCCYQZAWEA-UHFFFAOYSA-N
MW894.17 g/mol
LogP6.37
Rot. Bonds15

About benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 20530279) has the molecular formula C43H36Cl3N2O9PS and a molecular weight of 894.17 g/mol. Its IUPAC name is benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Namebenzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID20530279
Molecular FormulaC43H36Cl3N2O9PS
Molecular Weight894.17 g/mol
Exact Mass892.09
IUPAC Namebenzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESO=C(COc1ccccc1)NC1C(=O)N(C(C(=O)OCc2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1SC(=O)COC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C43H36Cl3N2O9PS/c44-43(45,46)29-57-42(53)56-28-36(50)59-40-37(47-35(49)27-54-31-18-8-2-9-19-31)38(51)48(40)39(41(52)55-26-30-16-6-1-7-17-30)58(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,37,40H,26-29H2,(H,47,49)
InChIKeyHXBHXCCYQZAWEA-UHFFFAOYSA-N
XLogP6.37
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.17
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate with MolForge

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Related Compounds

2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
CID 57074895
tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57099854
2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88808443
benzyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551
methyl (E)-3-hydroxy-2-[(2R,3R)-2-methylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54679882
tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate
CID 88750829
benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70588032
benzyl 3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54185115
tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88795978
2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88840220
benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate
CID 12961437
(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70547191

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 20530279) is benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is O=C(COc1ccccc1)NC1C(=O)N(C(C(=O)OCc2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1SC(=O)COC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is HXBHXCCYQZAWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36Cl3N2O9PS/c44-43(45,46)29-57-42(53)56-28-36(50)59-40-37(47-35(49)27-54-31-18-8-2-9-19-31)38(51)48(40)39(41(52)55-26-30-16-6-1-7-17-30)58(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,37,40H,26-29H2,(H,47,49).
What are the key properties of benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 894.17 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 20530279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).