benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H23N3O6S — CID 12774319

IUPACbenzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@@]1(N)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(N)=O)CS[C@@H]21
InChIInChI=1S/C23H23N3O6S/c1-30-23(25)20(28)26-17(16(12-31-22(24)29)13-33-21(23)26)19(27)32-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,18,21H,12-13,25H2,1H3,(H2,24,29)/t21-,23+/m1/s1
InChIKeySUDQSLYLGLLIHV-GGAORHGYSA-N
MW469.52 g/mol
LogP1.89
Rot. Bonds7

About benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 12774319) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID12774319
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Namebenzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@@]1(N)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(N)=O)CS[C@@H]21
InChIInChI=1S/C23H23N3O6S/c1-30-23(25)20(28)26-17(16(12-31-22(24)29)13-33-21(23)26)19(27)32-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,18,21H,12-13,25H2,1H3,(H2,24,29)/t21-,23+/m1/s1
InChIKeySUDQSLYLGLLIHV-GGAORHGYSA-N
XLogP1.89
TPSA134.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12911703
benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22818092
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22819857
benzhydryl 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70582935
(6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid
CID 54201571
3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid
CID 22818056
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,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70604700
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10599183
benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57245763
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 134884742

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 12774319) is benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@@]1(N)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(N)=O)CS[C@@H]21.
What is the InChIKey of benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SUDQSLYLGLLIHV-GGAORHGYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-30-23(25)20(28)26-17(16(12-31-22(24)29)13-33-21(23)26)19(27)32-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,18,21H,12-13,25H2,1H3,(H2,24,29)/t21-,23+/m1/s1.
What are the key properties of benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 12774319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).