benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H24N2O5S — CID 70591727

IUPACbenzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC/C=C/C(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C25H24N2O5S/c1-2-9-19(28)31-14-18-15-33-24-20(26)23(29)27(24)21(18)25(30)32-22(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h2-13,20,22,24H,14-15,26H2,1H3/b9-2+/t20-,24-/m1/s1
InChIKeyWDBHTDRHQTXOHC-OKCJFJQCSA-N
MW464.54 g/mol
LogP2.93
Rot. Bonds7

About benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70591727) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70591727
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Namebenzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC/C=C/C(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C25H24N2O5S/c1-2-9-19(28)31-14-18-15-33-24-20(26)23(29)27(24)21(18)25(30)32-22(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h2-13,20,22,24H,14-15,26H2,1H3/b9-2+/t20-,24-/m1/s1
InChIKeyWDBHTDRHQTXOHC-OKCJFJQCSA-N
XLogP2.93
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11744640
benzhydryl (6S,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54180736
benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67712765
benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53394822
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-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 135056361
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,7R)-7-amino-3-(methoxymethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91241299
dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl (6R)-7-amino-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70559870
benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70530584

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70591727) is benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C/C=C/C(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1.
What is the InChIKey of benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WDBHTDRHQTXOHC-OKCJFJQCSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-2-9-19(28)31-14-18-15-33-24-20(26)23(29)27(24)21(18)25(30)32-22(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h2-13,20,22,24H,14-15,26H2,1H3/b9-2+/t20-,24-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70591727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).