acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc

C137H216N8O22Zn2-2 — CID 161096986

About acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc

acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc (PubChem CID 161096986) has the molecular formula C137H216N8O22Zn2-2 and a molecular weight of 2458.05 g/mol. Its IUPAC name is acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc.

Molecular Properties

• Compound Name: acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc
• PubChem CID: 161096986
• Molecular Formula: C137H216N8O22Zn2-2
• Molecular Weight: 2458.05 g/mol
• Exact Mass: 2453.46
• IUPAC Name: acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc
• SMILES: CC(=O)O.CC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCCC(CC)(CC)C(=O)/N=C1\[N-]C(=Cc2[nH]c(NC(=O)C(CC)(CC)CC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2-c2ccccc2)C(c2ccccc2)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.CCC(C)(C)C(=O)OCCCC(CC)(CC)C(=O)/N=C1\[N-]C(=Cc2[nH]c(NC(=O)C(CC)(COC)COC)c(C(=O)OC(C(C)C)C(C)C)c2C(C)C)C(C(C)C)=C1C(=O)OC(C(C)C)C(C)C.[Zn].[Zn]
• InChI: InChI=1S/C76H114N4O8.C54H90N4O10.C5H10O2.C2H4O2.2Zn/c1-23-74(21,22)69(85)86-41-35-40-76(27-5,28-6)68(84)80-64-60(66(82)88-62-53(72(15,16)17)44-48(8)45-54(62)73(18,19)20)58(50-38-33-30-34-39-50)56(78-64)46-55-57(49-36-31-29-32-37-49)59(63(77-55)79-67(83)75(24-2,25-3)26-4)65(81)87-61-51(70(9,10)11)42-47(7)43-52(61)71(12,13)14;1-21-52(17,18)51(63)66-27-25-26-53(22-2,23-3)49(61)57-45-41(47(59)67-43(33(9)10)34(11)12)39(31(5)6)37(55-45)28-38-40(32(7)8)42(48(60)68-44(35(13)14)36(15)16)46(56-38)58-50(62)54(24-4,29-64-19)30-65-20;1-5(2,3)4(6)7;1-2(3)4;;/h29-34,36-39,46-48,51-54,61-62H,23-28,35,40-45H2,1-22H3,(H3,77,78,79,80,81,82,83,84);28,31-36,43-44H,21-27,29-30H2,1-20H3,(H3,55,56,57,58,59,60,61,62);1-3H3,(H,6,7);1H3,(H,3,4);;/p-2
• InChIKey: HJWRMXOCCSZJEF-UHFFFAOYSA-L
• XLogP: 32.66
• TPSA: 427.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2458.05
LogP ≤ 5	32.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc?

The IUPAC name of acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc (CID 161096986) is acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc.

What is the SMILES notation for acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc?

The canonical SMILES for acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc is CC(=O)O.CC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCCC(CC)(CC)C(=O)/N=C1\[N-]C(=Cc2[nH]c(NC(=O)C(CC)(CC)CC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2-c2ccccc2)C(c2ccccc2)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.CCC(C)(C)C(=O)OCCCC(CC)(CC)C(=O)/N=C1\[N-]C(=Cc2[nH]c(NC(=O)C(CC)(COC)COC)c(C(=O)OC(C(C)C)C(C)C)c2C(C)C)C(C(C)C)=C1C(=O)OC(C(C)C)C(C)C.[Zn].[Zn].

What is the InChIKey of acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc?

The InChIKey is HJWRMXOCCSZJEF-UHFFFAOYSA-L. The full InChI is InChI=1S/C76H114N4O8.C54H90N4O10.C5H10O2.C2H4O2.2Zn/c1-23-74(21,22)69(85)86-41-35-40-76(27-5,28-6)68(84)80-64-60(66(82)88-62-53(72(15,16)17)44-48(8)45-54(62)73(18,19)20)58(50-38-33-30-34-39-50)56(78-64)46-55-57(49-36-31-29-32-37-49)59(63(77-55)79-67(83)75(24-2,25-3)26-4)65(81)87-61-51(70(9,10)11)42-47(7)43-52(61)71(12,13)14;1-21-52(17,18)51(63)66-27-25-26-53(22-2,23-3)49(61)57-45-41(47(59)67-43(33(9)10)34(11)12)39(31(5)6)37(55-45)28-38-40(32(7)8)42(48(60)68-44(35(13)14)36(15)16)46(56-38)58-50(62)54(24-4,29-64-19)30-65-20;1-5(2,3)4(6)7;1-2(3)4;;/h29-34,36-39,46-48,51-54,61-62H,23-28,35,40-45H2,1-22H3,(H3,77,78,79,80,81,82,83,84);28,31-36,43-44H,21-27,29-30H2,1-20H3,(H3,55,56,57,58,59,60,61,62);1-3H3,(H,6,7);1H3,(H,3,4);;/p-2.

What are the key properties of acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc?

acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc has a molecular weight of 2458.05 g/mol, XLogP of 32.66, 48 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-phenylpyrrol-1-ide-3-carboxylate;2,4-dimethylpentan-3-yl 5-[[5-[2,2-bis(methoxymethyl)butanoylamino]-4-(2,4-dimethylpentan-3-yloxycarbonyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]imino-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylpropanoic acid;zinc is sourced from PubChem (CID 161096986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).