zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate

C63H104N4O8Zn — CID 140589862

IUPACzinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate
SMILESCC1CC(C(C)(C)C)C(OC(=O)C2=C(C(C)C)/C(=C/c3[nH]c(NC(=O)C(C)(C)C)c(C(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c3C(C)C)[N-]/C2=N/C(=O)C(C)(C)C)C(C(C)(C)C)C1.CCC(C)(C)C(=O)[O-].[Zn+2]
InChIInChI=1S/C57H94N4O6.C6H12O2.Zn/c1-30(2)40-38(58-46(60-50(64)56(19,20)21)42(40)48(62)66-44-34(52(7,8)9)25-32(5)26-35(44)53(10,11)12)29-39-41(31(3)4)43(47(59-39)61-51(65)57(22,23)24)49(63)67-45-36(54(13,14)15)27-33(6)28-37(45)55(16,17)18;1-4-6(2,3)5(7)8;/h29-37,44-45H,25-28H2,1-24H3,(H3,58,59,60,61,62,63,64,65);4H2,1-3H3,(H,7,8);/q;;+2/p-2
InChIKeyITJJMYQYTQPIQT-UHFFFAOYSA-L
MW1110.93 g/mol
LogP14.89
Rot. Bonds10

About zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate

zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate (PubChem CID 140589862) has the molecular formula C63H104N4O8Zn and a molecular weight of 1110.93 g/mol. Its IUPAC name is zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate.

Molecular Properties

Compound Namezinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate
PubChem CID140589862
Molecular FormulaC63H104N4O8Zn
Molecular Weight1110.93 g/mol
Exact Mass1108.71
IUPAC Namezinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate
SMILESCC1CC(C(C)(C)C)C(OC(=O)C2=C(C(C)C)/C(=C/c3[nH]c(NC(=O)C(C)(C)C)c(C(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c3C(C)C)[N-]/C2=N/C(=O)C(C)(C)C)C(C(C)(C)C)C1.CCC(C)(C)C(=O)[O-].[Zn+2]
InChIInChI=1S/C57H94N4O6.C6H12O2.Zn/c1-30(2)40-38(58-46(60-50(64)56(19,20)21)42(40)48(62)66-44-34(52(7,8)9)25-32(5)26-35(44)53(10,11)12)29-39-41(31(3)4)43(47(59-39)61-51(65)57(22,23)24)49(63)67-45-36(54(13,14)15)27-33(6)28-37(45)55(16,17)18;1-4-6(2,3)5(7)8;/h29-37,44-45H,25-28H2,1-24H3,(H3,58,59,60,61,62,63,64,65);4H2,1-3H3,(H,7,8);/q;;+2/p-2
InChIKeyITJJMYQYTQPIQT-UHFFFAOYSA-L
XLogP14.89
TPSA181.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.93
LogP ≤ 514.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate?
The IUPAC name of zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate (CID 140589862) is zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate.
What is the SMILES notation for zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate?
The canonical SMILES for zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate is CC1CC(C(C)(C)C)C(OC(=O)C2=C(C(C)C)/C(=C/c3[nH]c(NC(=O)C(C)(C)C)c(C(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c3C(C)C)[N-]/C2=N/C(=O)C(C)(C)C)C(C(C)(C)C)C1.CCC(C)(C)C(=O)[O-].[Zn+2].
What is the InChIKey of zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate?
The InChIKey is ITJJMYQYTQPIQT-UHFFFAOYSA-L. The full InChI is InChI=1S/C57H94N4O6.C6H12O2.Zn/c1-30(2)40-38(58-46(60-50(64)56(19,20)21)42(40)48(62)66-44-34(52(7,8)9)25-32(5)26-35(44)53(10,11)12)29-39-41(31(3)4)43(47(59-39)61-51(65)57(22,23)24)49(63)67-45-36(54(13,14)15)27-33(6)28-37(45)55(16,17)18;1-4-6(2,3)5(7)8;/h29-37,44-45H,25-28H2,1-24H3,(H3,58,59,60,61,62,63,64,65);4H2,1-3H3,(H,7,8);/q;;+2/p-2.
What are the key properties of zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate?
zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate has a molecular weight of 1110.93 g/mol, XLogP of 14.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-dimethylpropanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate is sourced from PubChem (CID 140589862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).