benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H28N6O4S2 — CID 67935126

About benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67935126) has the molecular formula C28H28N6O4S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67935126
• Molecular Formula: C28H28N6O4S2
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.16
• IUPAC Name: benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN1C=C2N=C(CO)C=C(SCC3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)C(N)[C@H]4SC3)N2N1
• InChI: InChI=1S/C28H28N6O4S2/c1-32-13-21-30-20(14-35)12-22(34(21)31-32)39-15-19-16-40-27-23(29)26(36)33(27)24(19)28(37)38-25(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,23,25,27,31,35H,14-16,29H2,1H3/t23?,27-/m1/s1
• InChIKey: ODZIDBZHDMGOIF-IQHZPMLTSA-N
• XLogP: 2.30
• TPSA: 123.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67935126) is benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN1C=C2N=C(CO)C=C(SCC3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)C(N)[C@H]4SC3)N2N1.

What is the InChIKey of benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ODZIDBZHDMGOIF-IQHZPMLTSA-N. The full InChI is InChI=1S/C28H28N6O4S2/c1-32-13-21-30-20(14-35)12-22(34(21)31-32)39-15-19-16-40-27-23(29)26(36)33(27)24(19)28(37)38-25(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,23,25,27,31,35H,14-16,29H2,1H3/t23?,27-/m1/s1.

What are the key properties of benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-amino-3-[[5-(hydroxymethyl)-2-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67935126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).