benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H24N6O5S — CID 70533653

About benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70533653) has the molecular formula C25H24N6O5S and a molecular weight of 520.57 g/mol. Its IUPAC name is benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70533653
• Molecular Formula: C25H24N6O5S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.15
• IUPAC Name: benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@H]1S[C@@H]2[C@@H](NC(=O)Cn3cnnn3)C(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1C
• InChI: InChI=1S/C25H24N6O5S/c1-15-20(24(34)36-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17)31-22(33)19(23(31)37-25(15)35-2)27-18(32)13-30-14-26-28-29-30/h3-12,14,19,21,23,25H,13H2,1-2H3,(H,27,32)/t19-,23+,25-/m0/s1
• InChIKey: PBVRGZOGTRIARD-CYSDGLOUSA-N
• XLogP: 1.65
• TPSA: 128.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70533653) is benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@H]1S[C@@H]2[C@@H](NC(=O)Cn3cnnn3)C(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1C.

What is the InChIKey of benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PBVRGZOGTRIARD-CYSDGLOUSA-N. The full InChI is InChI=1S/C25H24N6O5S/c1-15-20(24(34)36-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17)31-22(33)19(23(31)37-25(15)35-2)27-18(32)13-30-14-26-28-29-30/h3-12,14,19,21,23,25H,13H2,1-2H3,(H,27,32)/t19-,23+,25-/m0/s1.

What are the key properties of benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 520.57 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70533653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).