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

C69H116N4O8Zn — CID 140595403

IUPACzinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)[O-].CCC(CC)(CC)C(=O)/N=C1/[N-]/C(=C\c2[nH]c(NC(=O)C(CC)(CC)CC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)C(C(C)C)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.[Zn+2]
InChIInChI=1S/C63H106N4O6.C6H12O2.Zn/c1-25-62(26-2,27-3)56(70)66-52-48(54(68)72-50-40(58(13,14)15)31-38(11)32-41(50)59(16,17)18)46(36(7)8)44(64-52)35-45-47(37(9)10)49(53(65-45)67-57(71)63(28-4,29-5)30-6)55(69)73-51-42(60(19,20)21)33-39(12)34-43(51)61(22,23)24;1-4-6(2,3)5(7)8;/h35-43,50-51H,25-34H2,1-24H3,(H3,64,65,66,67,68,69,70,71);4H2,1-3H3,(H,7,8);/q;;+2/p-2
InChIKeyPBCMLKXXBQHWSF-UHFFFAOYSA-L
MW1195.10 g/mol
LogP17.23
Rot. Bonds18

About zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-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-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate (PubChem CID 140595403) has the molecular formula C69H116N4O8Zn and a molecular weight of 1195.10 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-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-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-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate
PubChem CID140595403
Molecular FormulaC69H116N4O8Zn
Molecular Weight1195.10 g/mol
Exact Mass1192.81
IUPAC Namezinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)[O-].CCC(CC)(CC)C(=O)/N=C1/[N-]/C(=C\c2[nH]c(NC(=O)C(CC)(CC)CC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)C(C(C)C)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.[Zn+2]
InChIInChI=1S/C63H106N4O6.C6H12O2.Zn/c1-25-62(26-2,27-3)56(70)66-52-48(54(68)72-50-40(58(13,14)15)31-38(11)32-41(50)59(16,17)18)46(36(7)8)44(64-52)35-45-47(37(9)10)49(53(65-45)67-57(71)63(28-4,29-5)30-6)55(69)73-51-42(60(19,20)21)33-39(12)34-43(51)61(22,23)24;1-4-6(2,3)5(7)8;/h35-43,50-51H,25-34H2,1-24H3,(H3,64,65,66,67,68,69,70,71);4H2,1-3H3,(H,7,8);/q;;+2/p-2
InChIKeyPBCMLKXXBQHWSF-UHFFFAOYSA-L
XLogP17.23
TPSA181.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.10
LogP ≤ 517.23
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-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-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-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-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-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate (CID 140595403) is zinc;(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-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-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-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-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate is CCC(C)(C)C(=O)[O-].CCC(CC)(CC)C(=O)/N=C1/[N-]/C(=C\c2[nH]c(NC(=O)C(CC)(CC)CC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)C(C(C)C)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.[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-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate?
The InChIKey is PBCMLKXXBQHWSF-UHFFFAOYSA-L. The full InChI is InChI=1S/C63H106N4O6.C6H12O2.Zn/c1-25-62(26-2,27-3)56(70)66-52-48(54(68)72-50-40(58(13,14)15)31-38(11)32-41(50)59(16,17)18)46(36(7)8)44(64-52)35-45-47(37(9)10)49(53(65-45)67-57(71)63(28-4,29-5)30-6)55(69)73-51-42(60(19,20)21)33-39(12)34-43(51)61(22,23)24;1-4-6(2,3)5(7)8;/h35-43,50-51H,25-34H2,1-24H3,(H3,64,65,66,67,68,69,70,71);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-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-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-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate has a molecular weight of 1195.10 g/mol, XLogP of 17.23, 18 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-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-propan-2-ylpyrrol-1-ide-3-carboxylate;2,2-dimethylbutanoate is sourced from PubChem (CID 140595403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).