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

C69H58N6O7S2 — CID 173278080

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

benzhydryl (6R)-8-oxo-3-(pyrrolidine-1-carbonyloxymethyl)-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (PubChem CID 173278080) has the molecular formula C69H58N6O7S2 and a molecular weight of 1147.39 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-3-(pyrrolidine-1-carbonyloxymethyl)-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-8-oxo-3-(pyrrolidine-1-carbonyloxymethyl)-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
• PubChem CID: 173278080
• Molecular Formula: C69H58N6O7S2
• Molecular Weight: 1147.39 g/mol
• Exact Mass: 1146.38
• IUPAC Name: benzhydryl (6R)-8-oxo-3-(pyrrolidine-1-carbonyloxymethyl)-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
• SMILES: O=C(NC1C(=O)N2C=C(COC(=O)N3CCCC3)C(C(=O)OC(c3ccccc3)c3ccccc3)S[C@H]12)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C69H58N6O7S2/c76-62(71-59-63(77)75-45-50(46-80-67(79)74-43-25-26-44-74)61(84-64(59)75)65(78)81-60(48-27-9-1-10-28-48)49-29-11-2-12-30-49)58(73-82-69(54-37-19-6-20-38-54,55-39-21-7-22-40-55)56-41-23-8-24-42-56)57-47-83-66(70-57)72-68(51-31-13-3-14-32-51,52-33-15-4-16-34-52)53-35-17-5-18-36-53/h1-24,27-42,45,47,59-61,64H,25-26,43-44,46H2,(H,70,72)(H,71,76)/t59?,61?,64-/m1/s1
• InChIKey: JWTIVEJDPQHLPD-AHNDEVITSA-N
• XLogP: 12.48
• TPSA: 151.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.39
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (6R)-8-oxo-3-(pyrrolidine-1-carbonyloxymethyl)-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?

The IUPAC name of benzhydryl (6R)-8-oxo-3-(pyrrolidine-1-carbonyloxymethyl)-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (CID 173278080) is benzhydryl (6R)-8-oxo-3-(pyrrolidine-1-carbonyloxymethyl)-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.

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

The canonical SMILES for benzhydryl (6R)-8-oxo-3-(pyrrolidine-1-carbonyloxymethyl)-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is O=C(NC1C(=O)N2C=C(COC(=O)N3CCCC3)C(C(=O)OC(c3ccccc3)c3ccccc3)S[C@H]12)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is JWTIVEJDPQHLPD-AHNDEVITSA-N. The full InChI is InChI=1S/C69H58N6O7S2/c76-62(71-59-63(77)75-45-50(46-80-67(79)74-43-25-26-44-74)61(84-64(59)75)65(78)81-60(48-27-9-1-10-28-48)49-29-11-2-12-30-49)58(73-82-69(54-37-19-6-20-38-54,55-39-21-7-22-40-55)56-41-23-8-24-42-56)57-47-83-66(70-57)72-68(51-31-13-3-14-32-51,52-33-15-4-16-34-52)53-35-17-5-18-36-53/h1-24,27-42,45,47,59-61,64H,25-26,43-44,46H2,(H,70,72)(H,71,76)/t59?,61?,64-/m1/s1.

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

benzhydryl (6R)-8-oxo-3-(pyrrolidine-1-carbonyloxymethyl)-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate has a molecular weight of 1147.39 g/mol, XLogP of 12.48, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-8-oxo-3-(pyrrolidine-1-carbonyloxymethyl)-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is sourced from PubChem (CID 173278080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).