[methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C70H60N8O10S4 — CID 88613217

About [methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88613217) has the molecular formula C70H60N8O10S4 and a molecular weight of 1301.56 g/mol. Its IUPAC name is [methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88613217
• Molecular Formula: C70H60N8O10S4
• Molecular Weight: 1301.56 g/mol
• Exact Mass: 1300.33
• IUPAC Name: [methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC2C(=O)C=C(C(O/N=C(\C(=O)NC3C(=O)N4C(C(=O)OC(OC)c5ccccc5)=C(CSc5cnns5)CS[C@@H]34)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)OC(c3ccccc3)c3ccccc3)N=C2C)cc1
• InChI: InChI=1S/C70H60N8O10S4/c1-44-61(85-40-45-34-36-53(83-2)37-35-45)56(79)38-54(72-44)68(86-62(46-22-10-4-11-23-46)47-24-12-5-13-25-47)88-76-58(55-43-91-69(73-55)75-70(50-28-16-7-17-29-50,51-30-18-8-19-31-51)52-32-20-9-21-33-52)63(80)74-59-64(81)78-60(66(82)87-67(84-3)48-26-14-6-15-27-48)49(42-90-65(59)78)41-89-57-39-71-77-92-57/h4-39,43,59,61-62,65,67-68H,40-42H2,1-3H3,(H,73,75)(H,74,80)/b76-58-/t59?,61?,65-,67?,68?/m0/s1
• InChIKey: QVNNHIYXDGUILW-CCZZPUBISA-N
• XLogP: 12.11
• TPSA: 214.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.56
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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 [methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88613217) is [methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC2C(=O)C=C(C(O/N=C(\C(=O)NC3C(=O)N4C(C(=O)OC(OC)c5ccccc5)=C(CSc5cnns5)CS[C@@H]34)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)OC(c3ccccc3)c3ccccc3)N=C2C)cc1.

What is the InChIKey of [methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QVNNHIYXDGUILW-CCZZPUBISA-N. The full InChI is InChI=1S/C70H60N8O10S4/c1-44-61(85-40-45-34-36-53(83-2)37-35-45)56(79)38-54(72-44)68(86-62(46-22-10-4-11-23-46)47-24-12-5-13-25-47)88-76-58(55-43-91-69(73-55)75-70(50-28-16-7-17-29-50,51-30-18-8-19-31-51)52-32-20-9-21-33-52)63(80)74-59-64(81)78-60(66(82)87-67(84-3)48-26-14-6-15-27-48)49(42-90-65(59)78)41-89-57-39-71-77-92-57/h4-39,43,59,61-62,65,67-68H,40-42H2,1-3H3,(H,73,75)(H,74,80)/b76-58-/t59?,61?,65-,67?,68?/m0/s1.

What are the key properties of [methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1301.56 g/mol, XLogP of 12.11, 26 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [methoxy(phenyl)methyl] (6S)-7-[[(2Z)-2-[benzhydryloxy-[3-[(4-methoxyphenyl)methoxy]-2-methyl-4-oxo-3H-pyridin-6-yl]methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88613217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).