benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H30BrN3O8S — CID 131713331

IUPACbenzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCC(=O)OCc3ccccc3)C(=O)CBr)[C@H]2SC1
InChIInChI=1S/C35H30BrN3O8S/c1-2-23-21-48-34-29(37-32(42)28(26(40)18-36)38-46-20-27(41)45-19-22-12-6-3-7-13-22)33(43)39(34)30(23)35(44)47-31(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h2-17,29,31,34H,1,18-21H2,(H,37,42)/t29?,34-/m1/s1
InChIKeyREWTVACDPTVIFX-VWERDZHISA-N
MW732.61 g/mol
LogP4.24
Rot. Bonds14

About benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131713331) has the molecular formula C35H30BrN3O8S and a molecular weight of 732.61 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID131713331
Molecular FormulaC35H30BrN3O8S
Molecular Weight732.61 g/mol
Exact Mass731.09
IUPAC Namebenzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCC(=O)OCc3ccccc3)C(=O)CBr)[C@H]2SC1
InChIInChI=1S/C35H30BrN3O8S/c1-2-23-21-48-34-29(37-32(42)28(26(40)18-36)38-46-20-27(41)45-19-22-12-6-3-7-13-22)33(43)39(34)30(23)35(44)47-31(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h2-17,29,31,34H,1,18-21H2,(H,37,42)/t29?,34-/m1/s1
InChIKeyREWTVACDPTVIFX-VWERDZHISA-N
XLogP4.24
TPSA140.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713160
benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 173395206
(6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57057589
benzhydryl (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713337
benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88783882
benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54546596
benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13336164
benzhydryl (6S)-3-ethenyl-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54160970
benzhydryl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54235395
benzhydryl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10896670
benzhydryl (6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 86317153
(6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828733

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131713331) is benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCC(=O)OCc3ccccc3)C(=O)CBr)[C@H]2SC1.
What is the InChIKey of benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is REWTVACDPTVIFX-VWERDZHISA-N. The full InChI is InChI=1S/C35H30BrN3O8S/c1-2-23-21-48-34-29(37-32(42)28(26(40)18-36)38-46-20-27(41)45-19-22-12-6-3-7-13-22)33(43)39(34)30(23)35(44)47-31(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h2-17,29,31,34H,1,18-21H2,(H,37,42)/t29?,34-/m1/s1.
What are the key properties of benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 732.61 g/mol, XLogP of 4.24, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131713331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).