copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate

C73H92CuN12O24S8 — CID 59816787

About copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate

copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate (PubChem CID 59816787) has the molecular formula C73H92CuN12O24S8 and a molecular weight of 1841.68 g/mol. Its IUPAC name is copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate.

Molecular Properties

• Compound Name: copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate
• PubChem CID: 59816787
• Molecular Formula: C73H92CuN12O24S8
• Molecular Weight: 1841.68 g/mol
• Exact Mass: 1839.34
• IUPAC Name: copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate
• SMILES: C=CCOC(=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)OCCCC)ccc1-6)c1ccc(S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)OCCCCC)cc51)-c1cc(S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)OCCCCC)ccc1-4.[Cu+2]
• InChI: InChI=1S/C73H92N12O24S8.Cu/c1-9-13-16-32-108-64(88)48-84(7)116(102,103)40-20-36-112(94,95)52-24-28-56-60(44-52)72-78-68(56)74-66-54-26-22-50(110(90,91)34-18-38-114(98,99)82(5)46-62(86)106-30-12-4)42-58(54)70(76-66)80-71-59-43-51(111(92,93)35-19-39-115(100,101)83(6)47-63(87)107-31-15-11-3)23-27-55(59)67(77-71)75-69-57-29-25-53(45-61(57)73(79-69)81-72)113(96,97)37-21-41-117(104,105)85(8)49-65(89)109-33-17-14-10-2;/h12,22-29,42-45H,4,9-11,13-21,30-41,46-49H2,1-3,5-8H3;/q-2;+2
• InChIKey: SVRNOPAXLZGEMO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 496.82 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate?

The IUPAC name of copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate (CID 59816787) is copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate.

What is the SMILES notation for copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate?

The canonical SMILES for copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate is C=CCOC(=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)OCCCC)ccc1-6)c1ccc(S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)OCCCCC)cc51)-c1cc(S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)OCCCCC)ccc1-4.[Cu+2].

What is the InChIKey of copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate?

The InChIKey is SVRNOPAXLZGEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H92N12O24S8.Cu/c1-9-13-16-32-108-64(88)48-84(7)116(102,103)40-20-36-112(94,95)52-24-28-56-60(44-52)72-78-68(56)74-66-54-26-22-50(110(90,91)34-18-38-114(98,99)82(5)46-62(86)106-30-12-4)42-58(54)70(76-66)80-71-59-43-51(111(92,93)35-19-39-115(100,101)83(6)47-63(87)107-31-15-11-3)23-27-55(59)67(77-71)75-69-57-29-25-53(45-61(57)73(79-69)81-72)113(96,97)37-21-41-117(104,105)85(8)49-65(89)109-33-17-14-10-2;/h12,22-29,42-45H,4,9-11,13-21,30-41,46-49H2,1-3,5-8H3;/q-2;+2.

What are the key properties of copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate?

copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate has a molecular weight of 1841.68 g/mol, XLogP of 5.37, 45 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for copper butyl 2-[3-[[16,24-bis[3-[methyl-(2-oxo-2-pentoxyethyl)sulfamoyl]propylsulfonyl]-34-[3-[methyl-(2-oxo-2-prop-2-enoxyethyl)sulfamoyl]propylsulfonyl]-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-6-yl]sulfonyl]propylsulfonyl-methylamino]acetate is sourced from PubChem (CID 59816787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).