benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H25N3O6S — CID 10413449

IUPACbenzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCNC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC=O)[C@H]2SC1
InChIInChI=1S/C25H25N3O6S/c1-2-26-25(32)33-13-18-14-35-23-19(27-15-29)22(30)28(23)20(18)24(31)34-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,19,21,23H,2,13-14H2,1H3,(H,26,32)(H,27,29)/t19-,23-/m1/s1
InChIKeyLLKSSUIGLBDMMR-AUSIDOKSSA-N
MW495.56 g/mol
LogP2.35
Rot. Bonds9

About benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10413449) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10413449
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Namebenzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCNC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC=O)[C@H]2SC1
InChIInChI=1S/C25H25N3O6S/c1-2-26-25(32)33-13-18-14-35-23-19(27-15-29)22(30)28(23)20(18)24(31)34-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,19,21,23H,2,13-14H2,1H3,(H,26,32)(H,27,29)/t19-,23-/m1/s1
InChIKeyLLKSSUIGLBDMMR-AUSIDOKSSA-N
XLogP2.35
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15384987
benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11744640
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10599183
benzhydryl (6R)-3-ethynyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88600753
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139755044
benzhydryl (6R,7R)-7-amino-3-(2-fluoroethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10051065
benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10600130
benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11363639
benzhydryl (6R,7R)-7-acetamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69010787
benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22822461
benzhydryl (6S,7R)-3-(2-methylpropanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57312002
benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14608925

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10413449) is benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCNC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC=O)[C@H]2SC1.
What is the InChIKey of benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is LLKSSUIGLBDMMR-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-2-26-25(32)33-13-18-14-35-23-19(27-15-29)22(30)28(23)20(18)24(31)34-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,19,21,23H,2,13-14H2,1H3,(H,26,32)(H,27,29)/t19-,23-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10413449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).