benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H24N2O6S — CID 54721855

IUPACbenzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(COc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(O)CSC12
InChIInChI=1S/C28H24N2O6S/c31-21-17-37-27-23(29-22(32)16-35-20-14-8-3-9-15-20)26(33)30(27)24(21)28(34)36-25(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,23,25,27,31H,16-17H2,(H,29,32)
InChIKeyWQNPYTGUDVXQTO-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.57
Rot. Bonds8

About benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54721855) has the molecular formula C28H24N2O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54721855
Molecular FormulaC28H24N2O6S
Molecular Weight516.58 g/mol
Exact Mass516.14
IUPAC Namebenzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(COc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(O)CSC12
InChIInChI=1S/C28H24N2O6S/c31-21-17-37-27-23(29-22(32)16-35-20-14-8-3-9-15-20)26(33)30(27)24(21)28(34)36-25(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,23,25,27,31H,16-17H2,(H,29,32)
InChIKeyWQNPYTGUDVXQTO-UHFFFAOYSA-N
XLogP3.57
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14608925
benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18659190
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
benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70378211
(4-nitrophenyl)methyl (6S,7R)-3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70451446
(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154414307
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 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11050394
(6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54263244
(6S,7R)-3-benzylsulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70566102
[2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium
CID 19806617

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54721855) is benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(O)CSC12.
What is the InChIKey of benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WQNPYTGUDVXQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6S/c31-21-17-37-27-23(29-22(32)16-35-20-14-8-3-9-15-20)26(33)30(27)24(21)28(34)36-25(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,23,25,27,31H,16-17H2,(H,29,32).
What are the key properties of benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 516.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54721855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).