zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid

C52H48N8O8Zn — CID 134915645

About zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid

zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid (PubChem CID 134915645) has the molecular formula C52H48N8O8Zn and a molecular weight of 978.39 g/mol. Its IUPAC name is zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid.

Molecular Properties

• Compound Name: zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid
• PubChem CID: 134915645
• Molecular Formula: C52H48N8O8Zn
• Molecular Weight: 978.39 g/mol
• Exact Mass: 976.29
• IUPAC Name: zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid
• SMILES: O=C(O)CCCCc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(CCCCC(=O)O)c41)-c1c(CCCCC(=O)O)cccc1-3)c1c(CCCCC(=O)O)cccc21.[Zn+2]
• InChI: InChI=1S/C52H50N8O8.Zn/c61-37(62)25-5-1-13-29-17-9-21-33-41(29)49-54-45(33)53-46-34-22-10-18-30(14-2-6-26-38(63)64)42(34)50(55-46)57-48-36-24-12-20-32(16-4-8-28-40(67)68)44(36)52(59-48)60-51-43-31(15-3-7-27-39(65)66)19-11-23-35(43)47(56-49)58-51;/h9-12,17-24H,1-8,13-16,25-28H2,(H6,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68);/q;+2/p-2
• InChIKey: VPZBZJKKYCGPMI-UHFFFAOYSA-L
• XLogP: 9.31
• TPSA: 254.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.39
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid?

The IUPAC name of zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid (CID 134915645) is zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid.

What is the SMILES notation for zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid?

The canonical SMILES for zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid is O=C(O)CCCCc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(CCCCC(=O)O)c41)-c1c(CCCCC(=O)O)cccc1-3)c1c(CCCCC(=O)O)cccc21.[Zn+2].

What is the InChIKey of zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid?

The InChIKey is VPZBZJKKYCGPMI-UHFFFAOYSA-L. The full InChI is InChI=1S/C52H50N8O8.Zn/c61-37(62)25-5-1-13-29-17-9-21-33-41(29)49-54-45(33)53-46-34-22-10-18-30(14-2-6-26-38(63)64)42(34)50(55-46)57-48-36-24-12-20-32(16-4-8-28-40(67)68)44(36)52(59-48)60-51-43-31(15-3-7-27-39(65)66)19-11-23-35(43)47(56-49)58-51;/h9-12,17-24H,1-8,13-16,25-28H2,(H6,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68);/q;+2/p-2.

What are the key properties of zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid?

zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid has a molecular weight of 978.39 g/mol, XLogP of 9.31, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 5-[17,26,32-tris(4-carboxybutyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoic acid is sourced from PubChem (CID 134915645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).