zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate

C94H110N20O19SZn — CID 139262840

About zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate

zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate (PubChem CID 139262840) has the molecular formula C94H110N20O19SZn and a molecular weight of 1921.49 g/mol. Its IUPAC name is zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate.

Molecular Properties

• Compound Name: zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
• PubChem CID: 139262840
• Molecular Formula: C94H110N20O19SZn
• Molecular Weight: 1921.49 g/mol
• Exact Mass: 1918.73
• IUPAC Name: zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
• SMILES: [H]/N=C(/NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)Cn2cc(COCCOCCOCCOc3ccc(OCCOCCOCCOC)c4c3-c3nc-4nc4[n-]c(nc5nc(nc6[n-]c(n3)c3ccccc63)-c3ccccc3-5)c3ccccc43)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC1=O)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.[Zn+2]
• InChI: InChI=1S/C94H112N20O19S.Zn/c1-55-56(2)79(57(3)66-50-94(7,8)133-78(55)66)134(122,123)112-92(95)97-35-21-31-67-88(118)98-51-73(115)99-70(49-75(117)132-93(4,5)6)91(121)102-69(48-58-22-11-10-12-23-58)90(120)101-68(89(119)100-67)30-19-20-34-96-74(116)53-114-52-59(111-113-114)54-129-43-42-126-39-41-128-45-47-131-72-33-32-71(130-46-44-127-40-38-125-37-36-124-9)76-77(72)87-109-85-65-29-18-16-27-63(65)83(107-85)105-81-61-25-14-13-24-60(61)80(103-81)104-82-62-26-15-17-28-64(62)84(106-82)108-86(76)110-87;/h10-18,22-29,32-33,52,67-70H,19-21,30-31,34-51,53-54H2,1-9H3,(H11,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,115,116,118,119,120,121);/q;+2/p-2/t67-,68-,69+,70-;/m0./s1
• InChIKey: YZIUKSVXYHRZCP-NARJITLQSA-L
• XLogP: 6.66
• TPSA: 502.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 39
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1921.49
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?

The IUPAC name of zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate (CID 139262840) is zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate.

What is the SMILES notation for zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?

The canonical SMILES for zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate is [H]/N=C(/NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)Cn2cc(COCCOCCOCCOc3ccc(OCCOCCOCCOC)c4c3-c3nc-4nc4[n-]c(nc5nc(nc6[n-]c(n3)c3ccccc63)-c3ccccc3-5)c3ccccc43)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC1=O)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.[Zn+2].

What is the InChIKey of zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?

The InChIKey is YZIUKSVXYHRZCP-NARJITLQSA-L. The full InChI is InChI=1S/C94H112N20O19S.Zn/c1-55-56(2)79(57(3)66-50-94(7,8)133-78(55)66)134(122,123)112-92(95)97-35-21-31-67-88(118)98-51-73(115)99-70(49-75(117)132-93(4,5)6)91(121)102-69(48-58-22-11-10-12-23-58)90(120)101-68(89(119)100-67)30-19-20-34-96-74(116)53-114-52-59(111-113-114)54-129-43-42-126-39-41-128-45-47-131-72-33-32-71(130-46-44-127-40-38-125-37-36-124-9)76-77(72)87-109-85-65-29-18-16-27-63(65)83(107-85)105-81-61-25-14-13-24-60(61)80(103-81)104-82-62-26-15-17-28-64(62)84(106-82)108-86(76)110-87;/h10-18,22-29,32-33,52,67-70H,19-21,30-31,34-51,53-54H2,1-9H3,(H11,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,115,116,118,119,120,121);/q;+2/p-2/t67-,68-,69+,70-;/m0./s1.

What are the key properties of zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?

zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate has a molecular weight of 1921.49 g/mol, XLogP of 6.66, 39 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for zinc tert-butyl 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[4-[2-[2-[2-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]butyl]-3,6,9,12,15-pentaoxo-11-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate is sourced from PubChem (CID 139262840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).