benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C57H51N9O7S4 — CID 88609860

About benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88609860) has the molecular formula C57H51N9O7S4 and a molecular weight of 1102.36 g/mol. Its IUPAC name is benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88609860
• Molecular Formula: C57H51N9O7S4
• Molecular Weight: 1102.36 g/mol
• Exact Mass: 1101.28
• IUPAC Name: benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)/C(=N\OC(C(=O)OC(C)(C)C)c3cccs3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1
• InChI: InChI=1S/C57H51N9O7S4/c1-56(2,3)72-53(70)48(43-31-20-32-74-43)73-62-44(42-35-76-54(58-42)60-57(39-25-14-7-15-26-39,40-27-16-8-17-28-40)41-29-18-9-19-30-41)49(67)59-45-50(68)66-46(38(33-75-51(45)66)34-77-55-61-63-64-65(55)4)52(69)71-47(36-21-10-5-11-22-36)37-23-12-6-13-24-37/h5-32,35,45,47-48,51H,33-34H2,1-4H3,(H,58,60)(H,59,67)/b62-44-/t45?,48?,51-/m0/s1
• InChIKey: LUFWCWCWBWCZOG-JLEUSNQLSA-N
• XLogP: 9.71
• TPSA: 192.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.36
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88609860) is benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)/C(=N\OC(C(=O)OC(C)(C)C)c3cccs3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1.

What is the InChIKey of benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LUFWCWCWBWCZOG-JLEUSNQLSA-N. The full InChI is InChI=1S/C57H51N9O7S4/c1-56(2,3)72-53(70)48(43-31-20-32-74-43)73-62-44(42-35-76-54(58-42)60-57(39-25-14-7-15-26-39,40-27-16-8-17-28-40)41-29-18-9-19-30-41)49(67)59-45-50(68)66-46(38(33-75-51(45)66)34-77-55-61-63-64-65(55)4)52(69)71-47(36-21-10-5-11-22-36)37-23-12-6-13-24-37/h5-32,35,45,47-48,51H,33-34H2,1-4H3,(H,58,60)(H,59,67)/b62-44-/t45?,48?,51-/m0/s1.

What are the key properties of benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1102.36 g/mol, XLogP of 9.71, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88609860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).