2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc

C36H42N4O9Zn-2 — CID 59222620

IUPAC2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc
SMILESCC(=O)Nc1[n-]c(/C=C2\N=C(NC(=O)CCCOc3c(C(=O)[O-])cccc3C(=O)O)C(C(=O)OC3C(C)CC(C)CC3C)=C2C)c(C)c1C.[Zn]
InChIInChI=1S/C36H44N4O9.Zn/c1-17-14-18(2)30(19(3)15-17)49-36(47)29-22(6)27(16-26-20(4)21(5)32(38-26)37-23(7)41)39-33(29)40-28(42)12-9-13-48-31-24(34(43)44)10-8-11-25(31)35(45)46;/h8,10-11,16-19,30H,9,12-15H2,1-7H3,(H5,37,38,39,40,41,42,43,44,45,46,47);/p-2
InChIKeySOANAMWDNLTFIQ-UHFFFAOYSA-L
MW740.14 g/mol
LogP3.94
Rot. Bonds11

About 2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc

2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc (PubChem CID 59222620) has the molecular formula C36H42N4O9Zn-2 and a molecular weight of 740.14 g/mol. Its IUPAC name is 2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc.

Molecular Properties

Compound Name2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc
PubChem CID59222620
Molecular FormulaC36H42N4O9Zn-2
Molecular Weight740.14 g/mol
Exact Mass738.23
IUPAC Name2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc
SMILESCC(=O)Nc1[n-]c(/C=C2\N=C(NC(=O)CCCOc3c(C(=O)[O-])cccc3C(=O)O)C(C(=O)OC3C(C)CC(C)CC3C)=C2C)c(C)c1C.[Zn]
InChIInChI=1S/C36H44N4O9.Zn/c1-17-14-18(2)30(19(3)15-17)49-36(47)29-22(6)27(16-26-20(4)21(5)32(38-26)37-23(7)41)39-33(29)40-28(42)12-9-13-48-31-24(34(43)44)10-8-11-25(31)35(45)46;/h8,10-11,16-19,30H,9,12-15H2,1-7H3,(H5,37,38,39,40,41,42,43,44,45,46,47);/p-2
InChIKeySOANAMWDNLTFIQ-UHFFFAOYSA-L
XLogP3.94
TPSA197.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.14
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc?
The IUPAC name of 2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc (CID 59222620) is 2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc.
What is the SMILES notation for 2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc?
The canonical SMILES for 2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc is CC(=O)Nc1[n-]c(/C=C2\N=C(NC(=O)CCCOc3c(C(=O)[O-])cccc3C(=O)O)C(C(=O)OC3C(C)CC(C)CC3C)=C2C)c(C)c1C.[Zn].
What is the InChIKey of 2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc?
The InChIKey is SOANAMWDNLTFIQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H44N4O9.Zn/c1-17-14-18(2)30(19(3)15-17)49-36(47)29-22(6)27(16-26-20(4)21(5)32(38-26)37-23(7)41)39-33(29)40-28(42)12-9-13-48-31-24(34(43)44)10-8-11-25(31)35(45)46;/h8,10-11,16-19,30H,9,12-15H2,1-7H3,(H5,37,38,39,40,41,42,43,44,45,46,47);/p-2.
What are the key properties of 2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc?
2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc has a molecular weight of 740.14 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethylpyrrol-1-id-2-yl)methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutoxy]-3-carboxybenzoate;zinc is sourced from PubChem (CID 59222620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).