benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C53H50N8O8S4 — CID 173353584

About benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173353584) has the molecular formula C53H50N8O8S4 and a molecular weight of 1055.30 g/mol. Its IUPAC name is benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173353584
• Molecular Formula: C53H50N8O8S4
• Molecular Weight: 1055.30 g/mol
• Exact Mass: 1054.26
• IUPAC Name: benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: Cn1cnnc1SCSC1(C(=O)OC(c2ccccc2)c2ccccc2)CN2C(=O)C[C@H]2S(=O)C1NC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C53H50N8O8S4/c1-51(2,3)68-50(65)57-48-55-40(31-70-48)43(59-69-53(37-24-14-7-15-25-37,38-26-16-8-17-27-38)39-28-18-9-19-29-39)45(63)56-46-52(32-61-41(62)30-42(61)73(46)66,72-34-71-49-58-54-33-60(49)4)47(64)67-44(35-20-10-5-11-21-35)36-22-12-6-13-23-36/h5-29,31,33,42,44,46H,30,32,34H2,1-4H3,(H,56,63)(H,55,57,65)/t42-,46?,52?,73?/m1/s1
• InChIKey: DLEHZNNEXCJHNL-PFCIBZOWSA-N
• XLogP: 8.65
• TPSA: 196.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.30
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173353584) is benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is Cn1cnnc1SCSC1(C(=O)OC(c2ccccc2)c2ccccc2)CN2C(=O)C[C@H]2S(=O)C1NC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is DLEHZNNEXCJHNL-PFCIBZOWSA-N. The full InChI is InChI=1S/C53H50N8O8S4/c1-51(2,3)68-50(65)57-48-55-40(31-70-48)43(59-69-53(37-24-14-7-15-25-37,38-26-16-8-17-27-38)39-28-18-9-19-29-39)45(63)56-46-52(32-61-41(62)30-42(61)73(46)66,72-34-71-49-58-54-33-60(49)4)47(64)67-44(35-20-10-5-11-21-35)36-22-12-6-13-23-36/h5-29,31,33,42,44,46H,30,32,34H2,1-4H3,(H,56,63)(H,55,57,65)/t42-,46?,52?,73?/m1/s1.

What are the key properties of benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 1055.30 g/mol, XLogP of 8.65, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173353584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).