copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate

C86H110CuN12O32S8 — CID 59816753

About copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate

copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate (PubChem CID 59816753) has the molecular formula C86H110CuN12O32S8 and a molecular weight of 2143.96 g/mol. Its IUPAC name is copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate.

Molecular Properties

• Compound Name: copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate
• PubChem CID: 59816753
• Molecular Formula: C86H110CuN12O32S8
• Molecular Weight: 2143.96 g/mol
• Exact Mass: 2141.44
• IUPAC Name: copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate
• SMILES: C=CCOC(=O)C(CCCC)OC(=O)CN(C)S(=O)(=O)CCCS(=O)(=O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1cc(S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)OC(CCCC)C(=O)OC)ccc1-6)c1ccc(S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)OC(CCCC)C(=O)OC)cc51)-c1cc(S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)OC(CCCC)C(=O)OC)ccc1-4.[Cu+2]
• InChI: InChI=1S/C86H110N12O32S8.Cu/c1-13-18-26-67(83(103)123-10)127-71(99)51-95(6)135(115,116)43-22-39-131(107,108)55-30-34-59-63(47-55)79-89-75(59)87-76-61-36-32-57(133(111,112)41-24-45-137(119,120)97(8)53-73(101)129-69(28-20-15-3)85(105)125-12)49-65(61)81(91-76)94-82-66-50-58(134(113,114)42-25-46-138(121,122)98(9)54-74(102)130-70(29-21-16-4)86(106)126-38-17-5)33-37-62(66)78(92-82)88-77-60-35-31-56(48-64(60)80(90-77)93-79)132(109,110)40-23-44-136(117,118)96(7)52-72(100)128-68(27-19-14-2)84(104)124-11;/h17,30-37,47-50,67-70H,5,13-16,18-29,38-46,51-54H2,1-4,6-12H3;/q-2;+2
• InChIKey: AZXIQIZHKCWQAU-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 602.02 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 54
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2143.96
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate?

The IUPAC name of copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate (CID 59816753) is copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate.

What is the SMILES notation for copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate?

The canonical SMILES for copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate is C=CCOC(=O)C(CCCC)OC(=O)CN(C)S(=O)(=O)CCCS(=O)(=O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1cc(S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)OC(CCCC)C(=O)OC)ccc1-6)c1ccc(S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)OC(CCCC)C(=O)OC)cc51)-c1cc(S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)OC(CCCC)C(=O)OC)ccc1-4.[Cu+2].

What is the InChIKey of copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate?

The InChIKey is AZXIQIZHKCWQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H110N12O32S8.Cu/c1-13-18-26-67(83(103)123-10)127-71(99)51-95(6)135(115,116)43-22-39-131(107,108)55-30-34-59-63(47-55)79-89-75(59)87-76-61-36-32-57(133(111,112)41-24-45-137(119,120)97(8)53-73(101)129-69(28-20-15-3)85(105)125-12)49-65(61)81(91-76)94-82-66-50-58(134(113,114)42-25-46-138(121,122)98(9)54-74(102)130-70(29-21-16-4)86(106)126-38-17-5)33-37-62(66)78(92-82)88-77-60-35-31-56(48-64(60)80(90-77)93-79)132(109,110)40-23-44-136(117,118)96(7)52-72(100)128-68(27-19-14-2)84(104)124-11;/h17,30-37,47-50,67-70H,5,13-16,18-29,38-46,51-54H2,1-4,6-12H3;/q-2;+2.

What are the key properties of copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate?

copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate has a molecular weight of 2143.96 g/mol, XLogP of 5.48, 54 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for copper methyl 2-[2-[3-[[16,34-bis[3-[[2-(1-methoxy-1-oxohexan-2-yl)oxy-2-oxoethyl]-methylsulfamoyl]propylsulfonyl]-24-[3-[methyl-[2-oxo-2-(1-oxo-1-prop-2-enoxyhexan-2-yl)oxyethyl]sulfamoyl]propylsulfonyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propylsulfonyl-methylamino]acetyl]oxyhexanoate is sourced from PubChem (CID 59816753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).