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

C55H43N5O10S2 — CID 54453585

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

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-benzodioxole-5-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54453585) has the molecular formula C55H43N5O10S2 and a molecular weight of 998.11 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-benzodioxole-5-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-benzodioxole-5-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54453585
• Molecular Formula: C55H43N5O10S2
• Molecular Weight: 998.11 g/mol
• Exact Mass: 997.25
• IUPAC Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-benzodioxole-5-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-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@@H](NC(=O)C(=NOC(=O)c3ccc4c(c3)OCO4)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1
• InChI: InChI=1S/C55H43N5O10S2/c1-34(61)66-30-38-31-71-51-46(50(63)60(51)47(38)53(65)69-48(35-17-7-2-8-18-35)36-19-9-3-10-20-36)57-49(62)45(59-70-52(64)37-27-28-43-44(29-37)68-33-67-43)42-32-72-54(56-42)58-55(39-21-11-4-12-22-39,40-23-13-5-14-24-40)41-25-15-6-16-26-41/h2-29,32,46,48,51H,30-31,33H2,1H3,(H,56,58)(H,57,62)/t46-,51-/m1/s1
• InChIKey: WWPXNZHKINLEEC-QXVNXOEZSA-N
• XLogP: 8.39
• TPSA: 184.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.11
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-benzodioxole-5-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-benzodioxole-5-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54453585) is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-benzodioxole-5-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-benzodioxole-5-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-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@@H](NC(=O)C(=NOC(=O)c3ccc4c(c3)OCO4)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1.

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

The InChIKey is WWPXNZHKINLEEC-QXVNXOEZSA-N. The full InChI is InChI=1S/C55H43N5O10S2/c1-34(61)66-30-38-31-71-51-46(50(63)60(51)47(38)53(65)69-48(35-17-7-2-8-18-35)36-19-9-3-10-20-36)57-49(62)45(59-70-52(64)37-27-28-43-44(29-37)68-33-67-43)42-32-72-54(56-42)58-55(39-21-11-4-12-22-39,40-23-13-5-14-24-40)41-25-15-6-16-26-41/h2-29,32,46,48,51H,30-31,33H2,1H3,(H,56,58)(H,57,62)/t46-,51-/m1/s1.

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

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-benzodioxole-5-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 998.11 g/mol, XLogP of 8.39, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-benzodioxole-5-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54453585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).