benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate

C25H25ClN6O4S — CID 70455912

IUPACbenzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)C(C(=O)OCc1ccccc1)N1C(=O)C(C(C(N)=O)c2ccccc2)C1Sc1nnnn1C
InChIInChI=1S/C25H25ClN6O4S/c1-15(13-26)20(24(35)36-14-16-9-5-3-6-10-16)32-22(34)19(23(32)37-25-28-29-30-31(25)2)18(21(27)33)17-11-7-4-8-12-17/h3-12,18-20,23H,1,13-14H2,2H3,(H2,27,33)
InChIKeyALLGGIUOKVVLBV-UHFFFAOYSA-N
MW541.03 g/mol
LogP2.26
Rot. Bonds11

About benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate

benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate (PubChem CID 70455912) has the molecular formula C25H25ClN6O4S and a molecular weight of 541.03 g/mol. Its IUPAC name is benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate.

Molecular Properties

Compound Namebenzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
PubChem CID70455912
Molecular FormulaC25H25ClN6O4S
Molecular Weight541.03 g/mol
Exact Mass540.13
IUPAC Namebenzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)C(C(=O)OCc1ccccc1)N1C(=O)C(C(C(N)=O)c2ccccc2)C1Sc1nnnn1C
InChIInChI=1S/C25H25ClN6O4S/c1-15(13-26)20(24(35)36-14-16-9-5-3-6-10-16)32-22(34)19(23(32)37-25-28-29-30-31(25)2)18(21(27)33)17-11-7-4-8-12-17/h3-12,18-20,23H,1,13-14H2,2H3,(H2,27,33)
InChIKeyALLGGIUOKVVLBV-UHFFFAOYSA-N
XLogP2.26
TPSA133.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate
CID 13243926
[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury
CID 70520874
3-(1-methyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 47318483
(4-nitrophenyl)methyl 3-(chloromethyl)-2-[2-chloro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]but-3-enoate
CID 70480307
(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
CID 139603768
(4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 88734601
N-[2-(4-chlorophenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 134717169
methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate
CID 94645364
benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70505396
(1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
CID 88697135
5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol
CID 157111853
benzhydryl (6S,7R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54502915

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The IUPAC name of benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate (CID 70455912) is benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate.
What is the SMILES notation for benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The canonical SMILES for benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate is C=C(CCl)C(C(=O)OCc1ccccc1)N1C(=O)C(C(C(N)=O)c2ccccc2)C1Sc1nnnn1C.
What is the InChIKey of benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The InChIKey is ALLGGIUOKVVLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4S/c1-15(13-26)20(24(35)36-14-16-9-5-3-6-10-16)32-22(34)19(23(32)37-25-28-29-30-31(25)2)18(21(27)33)17-11-7-4-8-12-17/h3-12,18-20,23H,1,13-14H2,2H3,(H2,27,33).
What are the key properties of benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate has a molecular weight of 541.03 g/mol, XLogP of 2.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate is sourced from PubChem (CID 70455912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).