(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C83H74N7O11S3+ — CID 54422805

About (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54422805) has the molecular formula C83H74N7O11S3+ and a molecular weight of 1441.74 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54422805
• Molecular Formula: C83H74N7O11S3+
• Molecular Weight: 1441.74 g/mol
• Exact Mass: 1440.46
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CSc3cc[n+](CC(=O)OC(C)(C)C)cc3)CS[C@@H]3[C@H](NC(=O)C(=NOC(OC(c4ccccc4)c4ccccc4)c4cc(O)c(OC(c5ccccc5)c5ccccc5)cn4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
• InChI: InChI=1S/C83H73N7O11S3/c1-82(2,3)100-70(92)50-89-46-44-65(45-47-89)102-52-60-53-103-78-72(77(94)90(78)73(60)79(95)97-51-55-40-42-64(96-4)43-41-55)86-76(93)71(67-54-104-81(85-67)87-83(61-34-20-9-21-35-61,62-36-22-10-23-37-62)63-38-24-11-25-39-63)88-101-80(99-75(58-30-16-7-17-31-58)59-32-18-8-19-33-59)66-48-68(91)69(49-84-66)98-74(56-26-12-5-13-27-56)57-28-14-6-15-29-57/h5-49,54,72,74-75,78,80H,50-53H2,1-4H3,(H2-,84,85,86,87,91,93)/p+1/t72-,78-,80?/m1/s1
• InChIKey: WBZFNLZTCUYSNR-BPGFHDQVSA-O
• XLogP: 14.87
• TPSA: 213.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.74
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54422805) is (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSc3cc[n+](CC(=O)OC(C)(C)C)cc3)CS[C@@H]3[C@H](NC(=O)C(=NOC(OC(c4ccccc4)c4ccccc4)c4cc(O)c(OC(c5ccccc5)c5ccccc5)cn4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WBZFNLZTCUYSNR-BPGFHDQVSA-O. The full InChI is InChI=1S/C83H73N7O11S3/c1-82(2,3)100-70(92)50-89-46-44-65(45-47-89)102-52-60-53-103-78-72(77(94)90(78)73(60)79(95)97-51-55-40-42-64(96-4)43-41-55)86-76(93)71(67-54-104-81(85-67)87-83(61-34-20-9-21-35-61,62-36-22-10-23-37-62)63-38-24-11-25-39-63)88-101-80(99-75(58-30-16-7-17-31-58)59-32-18-8-19-33-59)66-48-68(91)69(49-84-66)98-74(56-26-12-5-13-27-56)57-28-14-6-15-29-57/h5-49,54,72,74-75,78,80H,50-53H2,1-4H3,(H2-,84,85,86,87,91,93)/p+1/t72-,78-,80?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1441.74 g/mol, XLogP of 14.87, 28 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54422805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).