copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate

C72H56CuN8O10S4 — CID 58836214

About copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate

copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate (PubChem CID 58836214) has the molecular formula C72H56CuN8O10S4 and a molecular weight of 1385.10 g/mol. Its IUPAC name is copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate.

Molecular Properties

• Compound Name: copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate
• PubChem CID: 58836214
• Molecular Formula: C72H56CuN8O10S4
• Molecular Weight: 1385.10 g/mol
• Exact Mass: 1383.23
• IUPAC Name: copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate
• SMILES: COCCOCCC(=O)c1ccc(Sc2cccc3c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c23)-c2cccc(Sc3ccc(C(=O)OC)cc3)c2-7)c2cccc(Sc3ccc(C(=O)CCOCCOC)cc3)c62)-c2c(Sc3ccc(C(=O)OC)cc3)cccc2-5)cc1.[Cu+2]
• InChI: InChI=1S/C72H56N8O10S4.Cu/c1-85-37-39-89-35-33-53(81)41-17-25-45(26-18-41)91-55-13-5-9-49-59(55)67-74-63(49)73-64-50-10-6-15-57(94-48-31-23-44(24-32-48)72(84)88-4)61(50)69(75-64)80-70-62-52(12-8-16-58(62)92-46-27-19-42(20-28-46)54(82)34-36-90-40-38-86-2)66(79-70)78-68-60-51(65(76-67)77-68)11-7-14-56(60)93-47-29-21-43(22-30-47)71(83)87-3;/h5-32H,33-40H2,1-4H3;/q-2;+2
• InChIKey: UWLHSGHBLXGBDI-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 229.20 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.10
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate?

The IUPAC name of copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate (CID 58836214) is copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate.

What is the SMILES notation for copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate?

The canonical SMILES for copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate is COCCOCCC(=O)c1ccc(Sc2cccc3c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c23)-c2cccc(Sc3ccc(C(=O)OC)cc3)c2-7)c2cccc(Sc3ccc(C(=O)CCOCCOC)cc3)c62)-c2c(Sc3ccc(C(=O)OC)cc3)cccc2-5)cc1.[Cu+2].

What is the InChIKey of copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate?

The InChIKey is UWLHSGHBLXGBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56N8O10S4.Cu/c1-85-37-39-89-35-33-53(81)41-17-25-45(26-18-41)91-55-13-5-9-49-59(55)67-74-63(49)73-64-50-10-6-15-57(94-48-31-23-44(24-32-48)72(84)88-4)61(50)69(75-64)80-70-62-52(12-8-16-58(62)92-46-27-19-42(20-28-46)54(82)34-36-90-40-38-86-2)66(79-70)78-68-60-51(65(76-67)77-68)11-7-14-56(60)93-47-29-21-43(22-30-47)71(83)87-3;/h5-32H,33-40H2,1-4H3;/q-2;+2.

What are the key properties of copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate?

copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate has a molecular weight of 1385.10 g/mol, XLogP of 14.77, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for copper methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate is sourced from PubChem (CID 58836214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).