benzhydryl (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C60H53N7O11S2 — CID 87882481

About benzhydryl (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 87882481) has the molecular formula C60H53N7O11S2 and a molecular weight of 1112.26 g/mol. Its IUPAC name is benzhydryl (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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: 87882481
• Molecular Formula: C60H53N7O11S2
• Molecular Weight: 1112.26 g/mol
• Exact Mass: 1111.32
• IUPAC Name: benzhydryl (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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(C)(C)OC(=O)C(C)(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C60H53N7O11S2/c1-58(2,3)77-56(71)59(4,5)78-64-48(46-37-80-57(61-46)63-60(42-25-15-8-16-26-42,43-27-17-9-18-28-43)44-29-19-10-20-30-44)52(68)62-49-53(69)65-50(55(70)76-51(39-21-11-6-12-22-39)40-23-13-7-14-24-40)41(36-79-54(49)65)32-31-38-33-34-45(66(72)73)35-47(38)67(74)75/h6-35,37,49,51,54H,36H2,1-5H3,(H,61,63)(H,62,68)/t49?,54-/m0/s1
• InChIKey: IDPGTOSTIQOLNP-GIPICTGUSA-N
• XLogP: 10.90
• TPSA: 234.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.26
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 87882481) is benzhydryl (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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(C)(C)OC(=O)C(C)(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of benzhydryl (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 IDPGTOSTIQOLNP-GIPICTGUSA-N. The full InChI is InChI=1S/C60H53N7O11S2/c1-58(2,3)77-56(71)59(4,5)78-64-48(46-37-80-57(61-46)63-60(42-25-15-8-16-26-42,43-27-17-9-18-28-43)44-29-19-10-20-30-44)52(68)62-49-53(69)65-50(55(70)76-51(39-21-11-6-12-22-39)40-23-13-7-14-24-40)41(36-79-54(49)65)32-31-38-33-34-45(66(72)73)35-47(38)67(74)75/h6-35,37,49,51,54H,36H2,1-5H3,(H,61,63)(H,62,68)/t49?,54-/m0/s1.

What are the key properties of benzhydryl (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 1112.26 g/mol, XLogP of 10.90, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-3-[2-(2,4-dinitrophenyl)ethenyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 87882481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).