zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid

C109H122N20O22SZn — CID 139213592

About zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid

zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid (PubChem CID 139213592) has the molecular formula C109H122N20O22SZn and a molecular weight of 2161.75 g/mol. Its IUPAC name is zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid
• PubChem CID: 139213592
• Molecular Formula: C109H122N20O22SZn
• Molecular Weight: 2161.75 g/mol
• Exact Mass: 2158.81
• IUPAC Name: zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid
• SMILES: [H]/N=C(/NCCC[C@H](NC(=O)[C@H](CCCCNC(=O)Cn1cc(COCCOCCOCCOc2ccc(OCCOCCOCCOC)c3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2ccccc2-4)c2ccccc32)nn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](COC(=O)C(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.[Zn+2]
• InChI: InChI=1S/C109H124N20O22S.Zn/c1-64-65(2)92(66(3)79-57-109(7,8)151-91(64)79)152(139,140)127-106(110)112-43-25-39-81(101(133)113-58-88(131)132)114-102(134)82(115-103(135)83(56-67-26-11-10-12-27-67)116-104(136)84(63-149-105(137)108(4,5)6)117-107(138)150-62-80-71-30-15-13-28-69(71)70-29-14-16-31-72(70)80)38-23-24-42-111-87(130)60-129-59-68(126-128-129)61-146-51-50-143-47-49-145-53-55-148-86-41-40-85(147-54-52-144-48-46-142-45-44-141-9)89-90(86)100-124-98-78-37-22-20-35-76(78)96(122-98)120-94-74-33-18-17-32-73(74)93(118-94)119-95-75-34-19-21-36-77(75)97(121-95)123-99(89)125-100;/h10-22,26-37,40-41,59,80-84H,23-25,38-39,42-58,60-63H2,1-9H3,(H12,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,130,131,132,133,134,135,136,138);/q;+2/p-2/t81-,82-,83+,84-;/m0./s1
• InChIKey: NALDACHFOKPLNS-MELAJBSOSA-L
• XLogP: 10.01
• TPSA: 548.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 51
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2161.75
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

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 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid?

The IUPAC name of zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid (CID 139213592) is zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid.

What is the SMILES notation for zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid?

The canonical SMILES for zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid is [H]/N=C(/NCCC[C@H](NC(=O)[C@H](CCCCNC(=O)Cn1cc(COCCOCCOCCOc2ccc(OCCOCCOCCOC)c3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2ccccc2-4)c2ccccc32)nn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](COC(=O)C(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.[Zn+2].

What is the InChIKey of zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid?

The InChIKey is NALDACHFOKPLNS-MELAJBSOSA-L. The full InChI is InChI=1S/C109H124N20O22S.Zn/c1-64-65(2)92(66(3)79-57-109(7,8)151-91(64)79)152(139,140)127-106(110)112-43-25-39-81(101(133)113-58-88(131)132)114-102(134)82(115-103(135)83(56-67-26-11-10-12-27-67)116-104(136)84(63-149-105(137)108(4,5)6)117-107(138)150-62-80-71-30-15-13-28-69(71)70-29-14-16-31-72(70)80)38-23-24-42-111-87(130)60-129-59-68(126-128-129)61-146-51-50-143-47-49-145-53-55-148-86-41-40-85(147-54-52-144-48-46-142-45-44-141-9)89-90(86)100-124-98-78-37-22-20-35-76(78)96(122-98)120-94-74-33-18-17-32-73(74)93(118-94)119-95-75-34-19-21-36-77(75)97(121-95)123-99(89)125-100;/h10-22,26-37,40-41,59,80-84H,23-25,38-39,42-58,60-63H2,1-9H3,(H12,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,130,131,132,133,134,135,136,138);/q;+2/p-2/t81-,82-,83+,84-;/m0./s1.

What are the key properties of zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid?

zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid has a molecular weight of 2161.75 g/mol, XLogP of 10.01, 51 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[[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]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 139213592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).