(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C51H53Cl2N6O12S2+ — CID 138504286

About (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 138504286) has the molecular formula C51H53Cl2N6O12S2+ and a molecular weight of 1077.05 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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: (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 138504286
• Molecular Formula: C51H53Cl2N6O12S2+
• Molecular Weight: 1077.05 g/mol
• Exact Mass: 1075.25
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(/C=C/c3ccc(C[n+]4ccc5c(Cl)c(O)c(O)c(Cl)c5c4)cc3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1
• InChI: InChI=1S/C51H52Cl2N6O12S2/c1-49(2,3)69-46(65)51(7,8)71-57-37(34-26-73-47(54-34)56-48(66)70-50(4,5)6)42(62)55-38-43(63)59-39(45(64)68-24-29-15-18-31(67-9)19-16-29)30(25-72-44(38)59)17-14-27-10-12-28(13-11-27)22-58-21-20-32-33(23-58)36(53)41(61)40(60)35(32)52/h10-21,23,26,38,44H,22,24-25H2,1-9H3,(H3,54,55,56,61,62,66)/p+1/b17-14+,57-37-/t38-,44-/m1/s1
• InChIKey: NXLDTMTYWJAYQD-KEWBWEGFSA-O
• XLogP: 8.66
• TPSA: 228.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.05
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 138504286) is (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(/C=C/c3ccc(C[n+]4ccc5c(Cl)c(O)c(O)c(Cl)c5c4)cc3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NXLDTMTYWJAYQD-KEWBWEGFSA-O. The full InChI is InChI=1S/C51H52Cl2N6O12S2/c1-49(2,3)69-46(65)51(7,8)71-57-37(34-26-73-47(54-34)56-48(66)70-50(4,5)6)42(62)55-38-43(63)59-39(45(64)68-24-29-15-18-31(67-9)19-16-29)30(25-72-44(38)59)17-14-27-10-12-28(13-11-27)22-58-21-20-32-33(23-58)36(53)41(61)40(60)35(32)52/h10-21,23,26,38,44H,22,24-25H2,1-9H3,(H3,54,55,56,61,62,66)/p+1/b17-14+,57-37-/t38-,44-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 1077.05 g/mol, XLogP of 8.66, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[4-[(5,8-dichloro-6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 138504286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).