benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H24N2O6S — CID 131711010

IUPACbenzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(C)=O)[C@H]2SC1
InChIInChI=1S/C26H24N2O6S/c1-16(29)27-21-24(31)28-22(19(15-35-25(21)28)13-14-20(30)33-2)26(32)34-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,21,23,25H,15H2,1-2H3,(H,27,29)/t21?,25-/m1/s1
InChIKeyZAHYNAFAVUHUPV-UIDYPRJRSA-N
MW492.55 g/mol
LogP2.72
Rot. Bonds7

About benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131711010) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID131711010
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Namebenzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(C)=O)[C@H]2SC1
InChIInChI=1S/C26H24N2O6S/c1-16(29)27-21-24(31)28-22(19(15-35-25(21)28)13-14-20(30)33-2)26(32)34-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,21,23,25H,15H2,1-2H3,(H,27,29)/t21?,25-/m1/s1
InChIKeyZAHYNAFAVUHUPV-UIDYPRJRSA-N
XLogP2.72
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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 (6R,7R)-7-acetamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69010787
benzhydryl (6R)-3-[(E)-2-chloroethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88686871
benzhydryl 3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14850197
benzhydryl (6S,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-2-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67573165
benzhydryl 3-[(E)-2-acetyloxyethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20514893
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67816471
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139650933
benzhydryl (6R,7R)-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139625170
benzhydryl (6S)-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54136377
benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one)
CID 158220642

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131711010) is benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(C)=O)[C@H]2SC1.
What is the InChIKey of benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZAHYNAFAVUHUPV-UIDYPRJRSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-16(29)27-21-24(31)28-22(19(15-35-25(21)28)13-14-20(30)33-2)26(32)34-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,21,23,25H,15H2,1-2H3,(H,27,29)/t21?,25-/m1/s1.
What are the key properties of benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131711010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).