benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C69H60N8O7S3 — CID 158532730

About benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 158532730) has the molecular formula C69H60N8O7S3 and a molecular weight of 1209.49 g/mol. Its IUPAC name is benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 158532730
• Molecular Formula: C69H60N8O7S3
• Molecular Weight: 1209.49 g/mol
• Exact Mass: 1208.37
• IUPAC Name: benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCCSC=NNNC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1
• InChI: InChI=1S/C69H60N8O7S3/c1-48(78)82-44-51-45-86-65-60(64(80)77(65)61(51)66(81)84-62(49-26-10-2-11-27-49)50-28-12-3-13-29-50)72-63(79)59(58-46-87-67(71-58)73-68(52-30-14-4-15-31-52,53-32-16-5-17-33-53)54-34-18-6-19-35-54)74-83-42-43-85-47-70-76-75-69(55-36-20-7-21-37-55,56-38-22-8-23-39-56)57-40-24-9-25-41-57/h2-41,46-47,60,62,65,75-76H,42-45H2,1H3,(H,71,73)(H,72,79)/t60?,65-/m1/s1
• InChIKey: HNOLXMOCHASPQE-JJNDKENXSA-N
• XLogP: 11.58
• TPSA: 184.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.49
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 158532730) is benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCCSC=NNNC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HNOLXMOCHASPQE-JJNDKENXSA-N. The full InChI is InChI=1S/C69H60N8O7S3/c1-48(78)82-44-51-45-86-65-60(64(80)77(65)61(51)66(81)84-62(49-26-10-2-11-27-49)50-28-12-3-13-29-50)72-63(79)59(58-46-87-67(71-58)73-68(52-30-14-4-15-31-52,53-32-16-5-17-33-53)54-34-18-6-19-35-54)74-83-42-43-85-47-70-76-75-69(55-36-20-7-21-37-55,56-38-22-8-23-39-56)57-40-24-9-25-41-57/h2-41,46-47,60,62,65,75-76H,42-45H2,1H3,(H,71,73)(H,72,79)/t60?,65-/m1/s1.

What are the key properties of benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1209.49 g/mol, XLogP of 11.58, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[2-[[(tritylamino)hydrazinylidene]methylsulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 158532730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).