zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid

C44H36N12O8Zn — CID 10701010

About zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid

zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid (PubChem CID 10701010) has the molecular formula C44H36N12O8Zn and a molecular weight of 926.24 g/mol. Its IUPAC name is zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid.

Molecular Properties

• Compound Name: zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid
• PubChem CID: 10701010
• Molecular Formula: C44H36N12O8Zn
• Molecular Weight: 926.24 g/mol
• Exact Mass: 924.21
• IUPAC Name: zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid
• SMILES: NC(Cc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CC(N)C(=O)O)cc41)-c1ccc(CC(N)C(=O)O)cc1-3)c1ccc(CC(N)C(=O)O)cc21)C(=O)O.[Zn+2]
• InChI: InChI=1S/C44H38N12O8.Zn/c45-29(41(57)58)13-17-1-5-21-25(9-17)37-49-33(21)53-38-26-10-18(14-30(46)42(59)60)2-6-22(26)35(50-38)55-40-28-12-20(16-32(48)44(63)64)4-8-24(28)36(52-40)56-39-27-11-19(15-31(47)43(61)62)3-7-23(27)34(51-39)54-37;/h1-12,29-32H,13-16,45-48H2,(H6,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-2
• InChIKey: PRCLDBFZELLYON-UHFFFAOYSA-L
• XLogP: 1.94
• TPSA: 358.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.24
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid?

The IUPAC name of zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid (CID 10701010) is zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid.

What is the SMILES notation for zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid?

The canonical SMILES for zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid is NC(Cc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CC(N)C(=O)O)cc41)-c1ccc(CC(N)C(=O)O)cc1-3)c1ccc(CC(N)C(=O)O)cc21)C(=O)O.[Zn+2].

What is the InChIKey of zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid?

The InChIKey is PRCLDBFZELLYON-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H38N12O8.Zn/c45-29(41(57)58)13-17-1-5-21-25(9-17)37-49-33(21)53-38-26-10-18(14-30(46)42(59)60)2-6-22(26)35(50-38)55-40-28-12-20(16-32(48)44(63)64)4-8-24(28)36(52-40)56-39-27-11-19(15-31(47)43(61)62)3-7-23(27)34(51-39)54-37;/h1-12,29-32H,13-16,45-48H2,(H6,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-2.

What are the key properties of zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid?

zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid has a molecular weight of 926.24 g/mol, XLogP of 1.94, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 2-amino-3-[15,24,33-tris(2-amino-2-carboxyethyl)-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoic acid is sourced from PubChem (CID 10701010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).