copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide

C44H37CuN11O4 — CID 59111680

About copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide

copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide (PubChem CID 59111680) has the molecular formula C44H37CuN11O4 and a molecular weight of 847.40 g/mol. Its IUPAC name is copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide.

Molecular Properties

• Compound Name: copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide
• PubChem CID: 59111680
• Molecular Formula: C44H37CuN11O4
• Molecular Weight: 847.40 g/mol
• Exact Mass: 846.23
• IUPAC Name: copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide
• SMILES: Cc1ncc(CCCCNC(=O)c2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(CO)cc52)-c2cc(CO)ccc2-4)c2c3CC=C(CO)C2)[nH]1.[Cu+2]
• InChI: InChI=1S/C44H38N11O4.Cu/c1-22-46-18-26(47-22)5-2-3-14-45-44(59)31-7-4-6-30-35(31)43-54-38-29-13-10-25(21-58)17-34(29)42(52-38)53-41-33-16-24(20-57)9-12-28(33)37(51-41)50-40-32-15-23(19-56)8-11-27(32)36(49-40)48-39(30)55-43;/h4,6-10,12-13,16-18,56-58H,2-3,5,11,14-15,19-21H2,1H3,(H3-,45,46,47,48,49,50,51,52,53,54,55,59);/q-1;+2/p-1
• InChIKey: WXLFHFXMLZLBPL-UHFFFAOYSA-M
• XLogP: 4.76
• TPSA: 224.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.40
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The IUPAC name of copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide (CID 59111680) is copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide.

What is the SMILES notation for copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The canonical SMILES for copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide is Cc1ncc(CCCCNC(=O)c2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(CO)cc52)-c2cc(CO)ccc2-4)c2c3CC=C(CO)C2)[nH]1.[Cu+2].

What is the InChIKey of copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The InChIKey is WXLFHFXMLZLBPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H38N11O4.Cu/c1-22-46-18-26(47-22)5-2-3-14-45-44(59)31-7-4-6-30-35(31)43-54-38-29-13-10-25(21-58)17-34(29)42(52-38)53-41-33-16-24(20-57)9-12-28(33)37(51-41)50-40-32-15-23(19-56)8-11-27(32)36(49-40)48-39(30)55-43;/h4,6-10,12-13,16-18,56-58H,2-3,5,11,14-15,19-21H2,1H3,(H3-,45,46,47,48,49,50,51,52,53,54,55,59);/q-1;+2/p-1.

What are the key properties of copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide has a molecular weight of 847.40 g/mol, XLogP of 4.76, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for copper 16,25,33-tris(hydroxymethyl)-N-[4-(2-methyl-1H-imidazol-5-yl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide is sourced from PubChem (CID 59111680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).