benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C68H53N5O7S3 — CID 57082837

About benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57082837) has the molecular formula C68H53N5O7S3 and a molecular weight of 1148.40 g/mol. Its IUPAC name is benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57082837
• Molecular Formula: C68H53N5O7S3
• Molecular Weight: 1148.40 g/mol
• Exact Mass: 1147.31
• IUPAC Name: benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C1C=C(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@@H]3SC2)CO1
• InChI: InChI=1S/C68H53N5O7S3/c74-57-41-55(42-78-57)81-43-48-44-82-64-59(63(76)73(64)60(48)65(77)79-61(46-25-9-1-10-26-46)47-27-11-2-12-28-47)70-62(75)58(72-80-68(52-35-19-6-20-36-52,53-37-21-7-22-38-53)54-39-23-8-24-40-54)56-45-83-66(69-56)71-67(49-29-13-3-14-30-49,50-31-15-4-16-32-50)51-33-17-5-18-34-51/h1-41,45,59,61,64H,42-44H2,(H,69,71)(H,70,75)/t59-,64+/m1/s1
• InChIKey: LKBRPNPZVZLTKN-PMAMRLQISA-N
• XLogP: 12.42
• TPSA: 148.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.40
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57082837) is benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C1C=C(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@@H]3SC2)CO1.

What is the InChIKey of benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LKBRPNPZVZLTKN-PMAMRLQISA-N. The full InChI is InChI=1S/C68H53N5O7S3/c74-57-41-55(42-78-57)81-43-48-44-82-64-59(63(76)73(64)60(48)65(77)79-61(46-25-9-1-10-26-46)47-27-11-2-12-28-47)70-62(75)58(72-80-68(52-35-19-6-20-36-52,53-37-21-7-22-38-53)54-39-23-8-24-40-54)56-45-83-66(69-56)71-67(49-29-13-3-14-30-49,50-31-15-4-16-32-50)51-33-17-5-18-34-51/h1-41,45,59,61,64H,42-44H2,(H,69,71)(H,70,75)/t59-,64+/m1/s1.

What are the key properties of benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1148.40 g/mol, XLogP of 12.42, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57082837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).