[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium

C67H76ClN6O14S2+ — CID 138504277

About [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium

[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium (PubChem CID 138504277) has the molecular formula C67H76ClN6O14S2+ and a molecular weight of 1288.96 g/mol. Its IUPAC name is [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium
• PubChem CID: 138504277
• Molecular Formula: C67H76ClN6O14S2+
• Molecular Weight: 1288.96 g/mol
• Exact Mass: 1287.45
• IUPAC Name: [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium
• SMILES: COc1ccc(COC(=O)C2=C(/C=C/c3ccc(C[N+](C)(C)Cc4ccc(OCc5ccc(OC)cc5)c(OCc5ccc(OC)cc5)c4Cl)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/C67H75ClN6O14S2/c1-65(2,3)86-62(78)67(7,8)88-72-54(51-40-90-63(69-51)71-64(79)87-66(4,5)6)58(75)70-55-59(76)73-56(61(77)85-38-45-23-31-50(82-13)32-24-45)47(39-89-60(55)73)25-18-41-14-16-42(17-15-41)34-74(9,10)35-46-26-33-52(83-36-43-19-27-48(80-11)28-20-43)57(53(46)68)84-37-44-21-29-49(81-12)30-22-44/h14-33,40,55,60H,34-39H2,1-13H3,(H-,69,70,71,75,79)/p+1/b25-18+,72-54-/t55-,60-/m1/s1
• InChIKey: RHQDVHWHKNROQH-GYTZIGEBSA-O
• XLogP: 12.06
• TPSA: 220.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.96
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium?

The IUPAC name of [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium (CID 138504277) is [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium.

What is the SMILES notation for [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium?

The canonical SMILES for [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium is COc1ccc(COC(=O)C2=C(/C=C/c3ccc(C[N+](C)(C)Cc4ccc(OCc5ccc(OC)cc5)c(OCc5ccc(OC)cc5)c4Cl)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 [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium?

The InChIKey is RHQDVHWHKNROQH-GYTZIGEBSA-O. The full InChI is InChI=1S/C67H75ClN6O14S2/c1-65(2,3)86-62(78)67(7,8)88-72-54(51-40-90-63(69-51)71-64(79)87-66(4,5)6)58(75)70-55-59(76)73-56(61(77)85-38-45-23-31-50(82-13)32-24-45)47(39-89-60(55)73)25-18-41-14-16-42(17-15-41)34-74(9,10)35-46-26-33-52(83-36-43-19-27-48(80-11)28-20-43)57(53(46)68)84-37-44-21-29-49(81-12)30-22-44/h14-33,40,55,60H,34-39H2,1-13H3,(H-,69,70,71,75,79)/p+1/b25-18+,72-54-/t55-,60-/m1/s1.

What are the key properties of [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium?

[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium has a molecular weight of 1288.96 g/mol, XLogP of 12.06, 25 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl-[[4-[(E)-2-[(6R,7R)-2-[(4-methoxyphenyl)methoxycarbonyl]-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-en-3-yl]ethenyl]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 138504277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).