ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc

C50H52N5O9SZn- — CID 59222578

About ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc

ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc (PubChem CID 59222578) has the molecular formula C50H52N5O9SZn- and a molecular weight of 964.45 g/mol. Its IUPAC name is ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc.

Molecular Properties

• Compound Name: ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc
• PubChem CID: 59222578
• Molecular Formula: C50H52N5O9SZn-
• Molecular Weight: 964.45 g/mol
• Exact Mass: 962.28
• IUPAC Name: ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc
• SMILES: CCO.[C-]#[N+]c1c(N2CCCC2=O)[n-]c(/C=C2\N=C(NC(=O)CCCSc3cc(C(=O)O)cc(C(=O)O)c3)C(C(=O)OC3C(C)CC(C)CC3C)=C2c2ccccc2)c1-c1ccccc1.[Zn]
• InChI: InChI=1S/C48H47N5O8S.C2H6O.Zn/c1-27-21-28(2)43(29(3)22-27)61-48(60)41-39(30-13-7-5-8-14-30)35(26-36-40(31-15-9-6-10-16-31)42(49-4)45(51-36)53-19-11-18-38(53)55)50-44(41)52-37(54)17-12-20-62-34-24-32(46(56)57)23-33(25-34)47(58)59;1-2-3;/h5-10,13-16,23-29,43H,11-12,17-22H2,1-3H3,(H4,50,51,52,54,56,57,58,59,60);3H,2H2,1H3;/p-1
• InChIKey: SFDVJVFPBYYGOX-UHFFFAOYSA-M
• XLogP: 8.89
• TPSA: 201.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.45
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc?

The IUPAC name of ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc (CID 59222578) is ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc.

What is the SMILES notation for ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc?

The canonical SMILES for ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc is CCO.[C-]#[N+]c1c(N2CCCC2=O)[n-]c(/C=C2\N=C(NC(=O)CCCSc3cc(C(=O)O)cc(C(=O)O)c3)C(C(=O)OC3C(C)CC(C)CC3C)=C2c2ccccc2)c1-c1ccccc1.[Zn].

What is the InChIKey of ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc?

The InChIKey is SFDVJVFPBYYGOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H47N5O8S.C2H6O.Zn/c1-27-21-28(2)43(29(3)22-27)61-48(60)41-39(30-13-7-5-8-14-30)35(26-36-40(31-15-9-6-10-16-31)42(49-4)45(51-36)53-19-11-18-38(53)55)50-44(41)52-37(54)17-12-20-62-34-24-32(46(56)57)23-33(25-34)47(58)59;1-2-3;/h5-10,13-16,23-29,43H,11-12,17-22H2,1-3H3,(H4,50,51,52,54,56,57,58,59,60);3H,2H2,1H3;/p-1.

What are the key properties of ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc?

ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc has a molecular weight of 964.45 g/mol, XLogP of 8.89, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;5-[4-[[(5Z)-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-1-id-2-yl]methylidene]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid;zinc is sourced from PubChem (CID 59222578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).