(4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C64H76ClN6O15S2+ — CID 172959494

About (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172959494) has the molecular formula C64H76ClN6O15S2+ and a molecular weight of 1268.93 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172959494
• Molecular Formula: C64H76ClN6O15S2+
• Molecular Weight: 1268.93 g/mol
• Exact Mass: 1267.45
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C[N+]3(CCNC(=O)c4ccc(OCc5ccc(OC)cc5)c(OCc5ccc(OC)cc5)c4Cl)CCCC3)CS[C@@H]3[C@H](CC(=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/C64H75ClN6O15S2/c1-62(2,3)84-59(76)64(7,8)86-69-52(48-38-88-60(67-48)68-61(77)85-63(4,5)6)49(72)32-47-56(74)70-53(58(75)83-36-41-18-24-45(80-11)25-19-41)42(37-87-57(47)70)33-71(29-12-13-30-71)31-28-66-55(73)46-26-27-50(81-34-39-14-20-43(78-9)21-15-39)54(51(46)65)82-35-40-16-22-44(79-10)23-17-40/h14-27,38,47,57H,12-13,28-37H2,1-11H3,(H-,66,67,68,73,77)/p+1/b69-52-/t47-,57-/m1/s1
• InChIKey: WPADPOIVGIYSRU-VPHPYVKLSA-O
• XLogP: 10.70
• TPSA: 238.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.93
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172959494) is (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-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-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C[N+]3(CCNC(=O)c4ccc(OCc5ccc(OC)cc5)c(OCc5ccc(OC)cc5)c4Cl)CCCC3)CS[C@@H]3[C@H](CC(=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-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WPADPOIVGIYSRU-VPHPYVKLSA-O. The full InChI is InChI=1S/C64H75ClN6O15S2/c1-62(2,3)84-59(76)64(7,8)86-69-52(48-38-88-60(67-48)68-61(77)85-63(4,5)6)49(72)32-47-56(74)70-53(58(75)83-36-41-18-24-45(80-11)25-19-41)42(37-87-57(47)70)33-71(29-12-13-30-71)31-28-66-55(73)46-26-27-50(81-34-39-14-20-43(78-9)21-15-39)54(51(46)65)82-35-40-16-22-44(79-10)23-17-40/h14-27,38,47,57H,12-13,28-37H2,1-11H3,(H-,66,67,68,73,77)/p+1/b69-52-/t47-,57-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1268.93 g/mol, XLogP of 10.70, 26 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172959494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).