(4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

C51H45IN6O12S2 — CID 173377862

About (4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

(4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide (PubChem CID 173377862) has the molecular formula C51H45IN6O12S2 and a molecular weight of 1124.99 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
• PubChem CID: 173377862
• Molecular Formula: C51H45IN6O12S2
• Molecular Weight: 1124.99 g/mol
• Exact Mass: 1124.16
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
• SMILES: COc1ccc(COC(=O)C2=C(C[n+]3ccccc3)CS[C@@H]3[C@H](NC(=O)C(=NO[C@H](C(=O)OC(c4ccccc4)c4ccccc4)c4ccc(OC(C)=O)c(OC(C)=O)c4)c4csc(N)n4)C(=O)N23)cc1.[I-]
• InChI: InChI=1S/C51H44N6O12S2.HI/c1-30(58)66-39-22-19-35(25-40(39)67-31(2)59)45(50(63)68-44(33-13-7-4-8-14-33)34-15-9-5-10-16-34)69-55-41(38-29-71-51(52)53-38)46(60)54-42-47(61)57-43(49(62)65-27-32-17-20-37(64-3)21-18-32)36(28-70-48(42)57)26-56-23-11-6-12-24-56;/h4-25,29,42,44-45,48H,26-28H2,1-3H3,(H2-,52,53,54,60);1H/t42-,45+,48-;/m1./s1
• InChIKey: WCCPNRMYKSUPMY-YNEQUCGOSA-N
• XLogP: 2.77
• TPSA: 228.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.99
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide (CID 173377862) is (4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide is COc1ccc(COC(=O)C2=C(C[n+]3ccccc3)CS[C@@H]3[C@H](NC(=O)C(=NO[C@H](C(=O)OC(c4ccccc4)c4ccccc4)c4ccc(OC(C)=O)c(OC(C)=O)c4)c4csc(N)n4)C(=O)N23)cc1.[I-].

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The InChIKey is WCCPNRMYKSUPMY-YNEQUCGOSA-N. The full InChI is InChI=1S/C51H44N6O12S2.HI/c1-30(58)66-39-22-19-35(25-40(39)67-31(2)59)45(50(63)68-44(33-13-7-4-8-14-33)34-15-9-5-10-16-34)69-55-41(38-29-71-51(52)53-38)46(60)54-42-47(61)57-43(49(62)65-27-32-17-20-37(64-3)21-18-32)36(28-70-48(42)57)26-56-23-11-6-12-24-56;/h4-25,29,42,44-45,48H,26-28H2,1-3H3,(H2-,52,53,54,60);1H/t42-,45+,48-;/m1./s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

(4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide has a molecular weight of 1124.99 g/mol, XLogP of 2.77, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide is sourced from PubChem (CID 173377862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).