benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

About benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 56621796) has the molecular formula C35H34N6O9S and a molecular weight of 714.76 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID	56621796
Molecular Formula	C35H34N6O9S
Molecular Weight	714.76 g/mol
Exact Mass	714.21
IUPAC Name	benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	CC(=O)OC(NO)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)[C@H]2SC1
InChI	InChI=1S/C35H34N6O9S/c1-20(42)49-30(39-48)24-19-51-32-26(37-29(43)25(21-11-5-2-6-12-21)38-35(47)40-18-17-36-34(40)46)31(44)41(32)27(24)33(45)50-28(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,25-26,28,30,32,39,48H,17-19H2,1H3,(H,36,46)(H,37,43)(H,38,47)/t25?,26-,30?,32-/m1/s1
InChIKey	JNEVMRXHIKIFJZ-IPWUSWASSA-N
XLogP	2.32
TPSA	195.71 Å²
H-Bond Donors	5
H-Bond Acceptors	11
Rotatable Bonds	11
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.76
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 56621796) is benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OC(NO)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JNEVMRXHIKIFJZ-IPWUSWASSA-N. The full InChI is InChI=1S/C35H34N6O9S/c1-20(42)49-30(39-48)24-19-51-32-26(37-29(43)25(21-11-5-2-6-12-21)38-35(47)40-18-17-36-34(40)46)31(44)41(32)27(24)33(45)50-28(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,25-26,28,30,32,39,48H,17-19H2,1H3,(H,36,46)(H,37,43)(H,38,47)/t25?,26-,30?,32-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 714.76 g/mol, XLogP of 2.32, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 56621796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).