benzhydryl (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H28N6O4S2 — CID 18641234

About benzhydryl (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18641234) has the molecular formula C29H28N6O4S2 and a molecular weight of 588.72 g/mol. Its IUPAC name is benzhydryl (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]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 (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 18641234
• Molecular Formula: C29H28N6O4S2
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.16
• IUPAC Name: benzhydryl (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1nc2nc(CO)nn2c(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N)[C@@H]3SC2)c1C
• InChI: InChI=1S/C29H28N6O4S2/c1-16-17(2)31-29-32-21(13-36)33-35(29)26(16)40-14-20-15-41-27-22(30)25(37)34(27)23(20)28(38)39-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,22,24,27,36H,13-15,30H2,1-2H3/t22?,27-/m0/s1
• InChIKey: RECMGBBSKFATIE-ZUILJJEPSA-N
• XLogP: 3.15
• TPSA: 135.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]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 (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18641234) is benzhydryl (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]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 (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]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 (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1nc2nc(CO)nn2c(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N)[C@@H]3SC2)c1C.

What is the InChIKey of benzhydryl (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]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 RECMGBBSKFATIE-ZUILJJEPSA-N. The full InChI is InChI=1S/C29H28N6O4S2/c1-16-17(2)31-29-32-21(13-36)33-35(29)26(16)40-14-20-15-41-27-22(30)25(37)34(27)23(20)28(38)39-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,22,24,27,36H,13-15,30H2,1-2H3/t22?,27-/m0/s1.

What are the key properties of benzhydryl (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]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 588.72 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-amino-3-[[2-(hydroxymethyl)-5,6-dimethyl-[1,2,4]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 18641234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).