copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate

C33H41CuN9O12S2+2 — CID 170928119

About copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate

copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate (PubChem CID 170928119) has the molecular formula C33H41CuN9O12S2+2 and a molecular weight of 883.42 g/mol. Its IUPAC name is copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate.

Molecular Properties

• Compound Name: copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate
• PubChem CID: 170928119
• Molecular Formula: C33H41CuN9O12S2+2
• Molecular Weight: 883.42 g/mol
• Exact Mass: 882.16
• IUPAC Name: copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate
• SMILES: O=C(CCCC(=O)ON1C(=O)CCC1=O)NCCN1CCNC(=O)c2ccc(c([S-])[n+]2O)C(=O)NCCOCCNC(=O)c2ccc([n+](O)c2[S-])C(=O)NCC1.[Cu+2]
• InChI: InChI=1S/C33H41N9O12S2.Cu/c43-24(2-1-3-27(46)54-42-25(44)8-9-26(42)45)34-10-15-39-16-11-35-30(49)22-6-4-20(32(55)40(22)51)28(47)37-13-18-53-19-14-38-29(48)21-5-7-23(41(52)33(21)56)31(50)36-12-17-39;/h4-7,51-52H,1-3,8-19H2,(H5,34,35,36,37,38,43,47,48,49,50);/q;+2
• InChIKey: NDVNIOUSJNIEFY-UHFFFAOYSA-N
• XLogP: -3.61
• TPSA: 269.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.42
LogP ≤ 5	-3.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate?

The IUPAC name of copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate (CID 170928119) is copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate.

What is the SMILES notation for copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate?

The canonical SMILES for copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate is O=C(CCCC(=O)ON1C(=O)CCC1=O)NCCN1CCNC(=O)c2ccc(c([S-])[n+]2O)C(=O)NCCOCCNC(=O)c2ccc([n+](O)c2[S-])C(=O)NCC1.[Cu+2].

What is the InChIKey of copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate?

The InChIKey is NDVNIOUSJNIEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O12S2.Cu/c43-24(2-1-3-27(46)54-42-25(44)8-9-26(42)45)34-10-15-39-16-11-35-30(49)22-6-4-20(32(55)40(22)51)28(47)37-13-18-53-19-14-38-29(48)21-5-7-23(41(52)33(21)56)31(50)36-12-17-39;/h4-7,51-52H,1-3,8-19H2,(H5,34,35,36,37,38,43,47,48,49,50);/q;+2.

What are the key properties of copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate?

copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate has a molecular weight of 883.42 g/mol, XLogP of -3.61, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate is sourced from PubChem (CID 170928119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).