N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc

C36H51N4O7Zn- — CID 157090220

IUPACN-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc
SMILESCCO/C(O)=N/C1=NC(=Cc2[n-]c(NC(C)=O)c(C(=O)OC3C(C)CC(C)CC3C)c2C)C(C)=C1C(=O)OC1C(C)CC(C)CC1C.[Zn]
InChIInChI=1S/C36H52N4O7.Zn/c1-11-45-36(44)40-33-29(35(43)47-31-21(6)14-18(3)15-22(31)7)24(9)27(39-33)16-26-23(8)28(32(38-26)37-25(10)41)34(42)46-30-19(4)12-17(2)13-20(30)5;/h16-22,30-31H,11-15H2,1-10H3,(H3,37,38,39,40,41,42,43,44);/p-1
InChIKeyMHHAKDZVYGZIFC-UHFFFAOYSA-M
MW717.21 g/mol
LogP6.77
Rot. Bonds7

About N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc

N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc (PubChem CID 157090220) has the molecular formula C36H51N4O7Zn- and a molecular weight of 717.21 g/mol. Its IUPAC name is N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc.

Molecular Properties

Compound NameN-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc
PubChem CID157090220
Molecular FormulaC36H51N4O7Zn-
Molecular Weight717.21 g/mol
Exact Mass715.31
IUPAC NameN-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc
SMILESCCO/C(O)=N/C1=NC(=Cc2[n-]c(NC(C)=O)c(C(=O)OC3C(C)CC(C)CC3C)c2C)C(C)=C1C(=O)OC1C(C)CC(C)CC1C.[Zn]
InChIInChI=1S/C36H52N4O7.Zn/c1-11-45-36(44)40-33-29(35(43)47-31-21(6)14-18(3)15-22(31)7)24(9)27(39-33)16-26-23(8)28(32(38-26)37-25(10)41)34(42)46-30-19(4)12-17(2)13-20(30)5;/h16-22,30-31H,11-15H2,1-10H3,(H3,37,38,39,40,41,42,43,44);/p-1
InChIKeyMHHAKDZVYGZIFC-UHFFFAOYSA-M
XLogP6.77
TPSA149.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.21
LogP ≤ 56.77
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc?
The IUPAC name of N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc (CID 157090220) is N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc.
What is the SMILES notation for N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc?
The canonical SMILES for N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc is CCO/C(O)=N/C1=NC(=Cc2[n-]c(NC(C)=O)c(C(=O)OC3C(C)CC(C)CC3C)c2C)C(C)=C1C(=O)OC1C(C)CC(C)CC1C.[Zn].
What is the InChIKey of N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc?
The InChIKey is MHHAKDZVYGZIFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H52N4O7.Zn/c1-11-45-36(44)40-33-29(35(43)47-31-21(6)14-18(3)15-22(31)7)24(9)27(39-33)16-26-23(8)28(32(38-26)37-25(10)41)34(42)46-30-19(4)12-17(2)13-20(30)5;/h16-22,30-31H,11-15H2,1-10H3,(H3,37,38,39,40,41,42,43,44);/p-1.
What are the key properties of N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc?
N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc has a molecular weight of 717.21 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc is sourced from PubChem (CID 157090220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).