[(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide

About [(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide

[(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide (PubChem CID 88687075) has the molecular formula C39H40IN3O7PS+ and a molecular weight of 852.71 g/mol. Its IUPAC name is [(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name	[(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide
PubChem CID	88687075
Molecular Formula	C39H40IN3O7PS+
Molecular Weight	852.71 g/mol
Exact Mass	852.14
IUPAC Name	[(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide
SMILES	CC(C)(C)OC(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CS[C@@H]12)c1cccc(O)c1.I
InChI	InChI=1S/C39H38N3O7PS.HI/c1-39(2,3)49-38(48)41-31(25-14-13-15-27(43)22-25)34(44)40-32-35(45)42-33(37(46)47)26(24-51-36(32)42)23-50(28-16-7-4-8-17-28,29-18-9-5-10-19-29)30-20-11-6-12-21-30;/h4-22,31-32,36H,23-24H2,1-3H3,(H3-,40,41,43,44,46,47,48);1H/p+1/t31?,32-,36+;/m1./s1
InChIKey	DNFKZXJOIYQCFL-HOHXDYDVSA-O
XLogP	5.31
TPSA	145.27 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.71
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide?

The IUPAC name of [(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide (CID 88687075) is [(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide.

What is the SMILES notation for [(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide?

The canonical SMILES for [(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide is CC(C)(C)OC(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CS[C@@H]12)c1cccc(O)c1.I.

What is the InChIKey of [(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide?

The InChIKey is DNFKZXJOIYQCFL-HOHXDYDVSA-O. The full InChI is InChI=1S/C39H38N3O7PS.HI/c1-39(2,3)49-38(48)41-31(25-14-13-15-27(43)22-25)34(44)40-32-35(45)42-33(37(46)47)26(24-51-36(32)42)23-50(28-16-7-4-8-17-28,29-18-9-5-10-19-29)30-20-11-6-12-21-30;/h4-22,31-32,36H,23-24H2,1-3H3,(H3-,40,41,43,44,46,47,48);1H/p+1/t31?,32-,36+;/m1./s1.

What are the key properties of [(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide?

[(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide has a molecular weight of 852.71 g/mol, XLogP of 5.31, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide is sourced from PubChem (CID 88687075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).