(4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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

C63H76ClN8O14S3+ — CID 166676741

About (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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 166676741) has the molecular formula C63H76ClN8O14S3+ and a molecular weight of 1301.00 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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: 166676741
• Molecular Formula: C63H76ClN8O14S3+
• Molecular Weight: 1301.00 g/mol
• Exact Mass: 1299.43
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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[N+]3(CCNC(=S)Nc4ccc(OCc5ccc(OC)cc5)c(OCc5ccc(OC)cc5)c4Cl)CCCC3)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/C63H75ClN8O14S3/c1-61(2,3)84-57(76)63(7,8)86-70-49(46-37-89-59(67-46)69-60(77)85-62(4,5)6)53(73)68-50-54(74)71-51(56(75)83-35-40-18-24-44(80-11)25-19-40)41(36-88-55(50)71)32-72(29-12-13-30-72)31-28-65-58(87)66-45-26-27-47(81-33-38-14-20-42(78-9)21-15-38)52(48(45)64)82-34-39-16-22-43(79-10)23-17-39/h14-27,37,50,55H,12-13,28-36H2,1-11H3,(H3-,65,66,67,68,69,73,77,87)/p+1/b70-49-/t50-,55-/m1/s1
• InChIKey: JQGAFWJXHSXGDE-PSGYRSBESA-O
• XLogP: 10.16
• TPSA: 245.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.00
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'Thiocarbonyl_group', '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]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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 166676741) is (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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[N+]3(CCNC(=S)Nc4ccc(OCc5ccc(OC)cc5)c(OCc5ccc(OC)cc5)c4Cl)CCCC3)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-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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 JQGAFWJXHSXGDE-PSGYRSBESA-O. The full InChI is InChI=1S/C63H75ClN8O14S3/c1-61(2,3)84-57(76)63(7,8)86-70-49(46-37-89-59(67-46)69-60(77)85-62(4,5)6)53(73)68-50-54(74)71-51(56(75)83-35-40-18-24-44(80-11)25-19-40)41(36-88-55(50)71)32-72(29-12-13-30-72)31-28-65-58(87)66-45-26-27-47(81-33-38-14-20-42(78-9)21-15-38)52(48(45)64)82-34-39-16-22-43(79-10)23-17-39/h14-27,37,50,55H,12-13,28-36H2,1-11H3,(H3-,65,66,67,68,69,73,77,87)/p+1/b70-49-/t50-,55-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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 1301.00 g/mol, XLogP of 10.16, 25 rotatable bonds, 4 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]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-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 166676741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).