copper N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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

C42H37CuN9O4S — CID 59111683

About copper N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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 N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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 59111683) has the molecular formula C42H37CuN9O4S and a molecular weight of 827.43 g/mol. Its IUPAC name is copper N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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 N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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: 59111683
• Molecular Formula: C42H37CuN9O4S
• Molecular Weight: 827.43 g/mol
• Exact Mass: 826.20
• IUPAC Name: copper N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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: CCSCCCCNC(=O)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CO)cc41)-c1cc(CO)ccc1-3)c1c2CC=C(CO)C1.[Cu+2]
• InChI: InChI=1S/C42H38N9O4S.Cu/c1-2-56-15-4-3-14-43-42(55)29-7-5-6-28-33(29)41-50-36-27-13-10-24(21-54)18-32(27)40(48-36)49-39-31-17-23(20-53)9-12-26(31)35(47-39)46-38-30-16-22(19-52)8-11-25(30)34(45-38)44-37(28)51-41;/h5-10,12-13,17-18,52-54H,2-4,11,14-16,19-21H2,1H3,(H2-,43,44,45,46,47,48,49,50,51,55);/q-1;+2/p-1
• InChIKey: DMDNEEXCQIFHIJ-UHFFFAOYSA-M
• XLogP: 5.24
• TPSA: 195.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.43
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
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 N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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 N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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 59111683) is copper N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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 N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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 N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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 CCSCCCCNC(=O)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CO)cc41)-c1cc(CO)ccc1-3)c1c2CC=C(CO)C1.[Cu+2].

What is the InChIKey of copper N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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 DMDNEEXCQIFHIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H38N9O4S.Cu/c1-2-56-15-4-3-14-43-42(55)29-7-5-6-28-33(29)41-50-36-27-13-10-24(21-54)18-32(27)40(48-36)49-39-31-17-23(20-53)9-12-26(31)35(47-39)46-38-30-16-22(19-52)8-11-25(30)34(45-38)44-37(28)51-41;/h5-10,12-13,17-18,52-54H,2-4,11,14-16,19-21H2,1H3,(H2-,43,44,45,46,47,48,49,50,51,55);/q-1;+2/p-1.

What are the key properties of copper N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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 N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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 827.43 g/mol, XLogP of 5.24, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for copper N-(4-ethylsulfanylbutyl)-16,25,33-tris(hydroxymethyl)-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 59111683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).