(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C41H38ClN5O6S2 — CID 173265191

IUPAC(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCON=C(C(=O)NC1C(=O)N2CC(CCl)(C(=O)OCc3ccc(OC)cc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C41H38ClN5O6S2/c1-51-31-20-18-27(19-21-31)22-53-38(50)40(24-42)25-47-36(49)34(37(47)55-26-40)44-35(48)33(46-52-2)32-23-54-39(43-32)45-41(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-21,23,34,37H,22,24-26H2,1-2H3,(H,43,45)(H,44,48)/t34?,37-,40?/m1/s1
InChIKeyLFEZIBKWSZZGKQ-ANPQZURHSA-N
MW796.37 g/mol
LogP6.27
Rot. Bonds14

About (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173265191) has the molecular formula C41H38ClN5O6S2 and a molecular weight of 796.37 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID173265191
Molecular FormulaC41H38ClN5O6S2
Molecular Weight796.37 g/mol
Exact Mass795.20
IUPAC Name(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCON=C(C(=O)NC1C(=O)N2CC(CCl)(C(=O)OCc3ccc(OC)cc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C41H38ClN5O6S2/c1-51-31-20-18-27(19-21-31)22-53-38(50)40(24-42)25-47-36(49)34(37(47)55-26-40)44-35(48)33(46-52-2)32-23-54-39(43-32)45-41(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-21,23,34,37H,22,24-26H2,1-2H3,(H,43,45)(H,44,48)/t34?,37-,40?/m1/s1
InChIKeyLFEZIBKWSZZGKQ-ANPQZURHSA-N
XLogP6.27
TPSA131.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.37
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173341216
(4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173339435
(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173335410
benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173371086
(4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173341233
(6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173393459
(4-methoxyphenyl)methyl (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54038997
(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10677129
(6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420531
(4-methoxyphenyl)methyl (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139820054
(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10772351
(4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10724687

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173265191) is (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CON=C(C(=O)NC1C(=O)N2CC(CCl)(C(=O)OCc3ccc(OC)cc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is LFEZIBKWSZZGKQ-ANPQZURHSA-N. The full InChI is InChI=1S/C41H38ClN5O6S2/c1-51-31-20-18-27(19-21-31)22-53-38(50)40(24-42)25-47-36(49)34(37(47)55-26-40)44-35(48)33(46-52-2)32-23-54-39(43-32)45-41(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-21,23,34,37H,22,24-26H2,1-2H3,(H,43,45)(H,44,48)/t34?,37-,40?/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 796.37 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173265191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).