zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate

C68H76N12O16Zn — CID 134989598

About zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate

zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate (PubChem CID 134989598) has the molecular formula C68H76N12O16Zn and a molecular weight of 1382.81 g/mol. Its IUPAC name is zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate.

Molecular Properties

• Compound Name: zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate
• PubChem CID: 134989598
• Molecular Formula: C68H76N12O16Zn
• Molecular Weight: 1382.81 g/mol
• Exact Mass: 1380.48
• IUPAC Name: zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate
• SMILES: COC(=O)C(Cc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc41)-c1cc(CC(NC(=O)OC(C)(C)C)C(=O)OC)ccc1-3)c1cc(CC(NC(=O)OC(C)(C)C)C(=O)OC)ccc21)NC(=O)OC(C)(C)C.[Zn+2]
• InChI: InChI=1S/C68H78N12O16.Zn/c1-65(2,3)93-61(85)69-45(57(81)89-13)29-33-17-21-37-41(25-33)53-74-49(37)73-50-38-22-18-34(30-46(58(82)90-14)70-62(86)94-66(4,5)6)26-42(38)54(75-50)77-52-40-24-20-36(32-48(60(84)92-16)72-64(88)96-68(10,11)12)28-44(40)56(79-52)80-55-43-27-35(19-23-39(43)51(76-53)78-55)31-47(59(83)91-15)71-63(87)95-67(7,8)9;/h17-28,45-48H,29-32H2,1-16H3,(H6,69,70,71,72,73,74,75,76,77,78,79,80,85,86,87,88);/q;+2/p-2
• InChIKey: LDWCOLZHEVGSGC-UHFFFAOYSA-L
• XLogP: 8.56
• TPSA: 364.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.81
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate?

The IUPAC name of zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate (CID 134989598) is zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate.

What is the SMILES notation for zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate?

The canonical SMILES for zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate is COC(=O)C(Cc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc41)-c1cc(CC(NC(=O)OC(C)(C)C)C(=O)OC)ccc1-3)c1cc(CC(NC(=O)OC(C)(C)C)C(=O)OC)ccc21)NC(=O)OC(C)(C)C.[Zn+2].

What is the InChIKey of zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate?

The InChIKey is LDWCOLZHEVGSGC-UHFFFAOYSA-L. The full InChI is InChI=1S/C68H78N12O16.Zn/c1-65(2,3)93-61(85)69-45(57(81)89-13)29-33-17-21-37-41(25-33)53-74-49(37)73-50-38-22-18-34(30-46(58(82)90-14)70-62(86)94-66(4,5)6)26-42(38)54(75-50)77-52-40-24-20-36(32-48(60(84)92-16)72-64(88)96-68(10,11)12)28-44(40)56(79-52)80-55-43-27-35(19-23-39(43)51(76-53)78-55)31-47(59(83)91-15)71-63(87)95-67(7,8)9;/h17-28,45-48H,29-32H2,1-16H3,(H6,69,70,71,72,73,74,75,76,77,78,79,80,85,86,87,88);/q;+2/p-2.

What are the key properties of zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate?

zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate has a molecular weight of 1382.81 g/mol, XLogP of 8.56, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for zinc methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-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]propanoate is sourced from PubChem (CID 134989598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).