methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate

C55H82N4O16S3 — CID 134447198

About methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate

methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate (PubChem CID 134447198) has the molecular formula C55H82N4O16S3 and a molecular weight of 1151.47 g/mol. Its IUPAC name is methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate
• PubChem CID: 134447198
• Molecular Formula: C55H82N4O16S3
• Molecular Weight: 1151.47 g/mol
• Exact Mass: 1150.49
• IUPAC Name: methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate
• SMILES: COCCOCCOCCOCCN(CCCS(=O)OC)c1ccc(C(=C\CC(C)(C)C)/C=C/C=C2\N(CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccc(S(=O)(=O)OC)cc3C2(C)CCCS(=O)(=O)OC)c(O)c1
• InChI: InChI=1S/C55H82N4O16S3/c1-54(2,3)26-24-43(46-20-18-44(41-49(46)60)57(28-14-39-76(64)70-6)31-32-73-35-36-75-38-37-74-34-33-69-5)15-12-16-50-55(4,25-13-40-77(65,66)71-7)47-42-45(78(67,68)72-8)19-21-48(47)58(50)29-11-9-10-17-51(61)56-27-30-59-52(62)22-23-53(59)63/h12,15-16,18-24,41-42,60H,9-11,13-14,17,25-40H2,1-8H3,(H,56,61)/b15-12+,43-24-,50-16-
• InChIKey: NMIMPXPRSDGQSG-CFYFBVDWSA-N
• XLogP: 6.33
• TPSA: 243.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.47
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate?

The IUPAC name of methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate (CID 134447198) is methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate.

What is the SMILES notation for methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate?

The canonical SMILES for methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate is COCCOCCOCCOCCN(CCCS(=O)OC)c1ccc(C(=C\CC(C)(C)C)/C=C/C=C2\N(CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccc(S(=O)(=O)OC)cc3C2(C)CCCS(=O)(=O)OC)c(O)c1.

What is the InChIKey of methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate?

The InChIKey is NMIMPXPRSDGQSG-CFYFBVDWSA-N. The full InChI is InChI=1S/C55H82N4O16S3/c1-54(2,3)26-24-43(46-20-18-44(41-49(46)60)57(28-14-39-76(64)70-6)31-32-73-35-36-75-38-37-74-34-33-69-5)15-12-16-50-55(4,25-13-40-77(65,66)71-7)47-42-45(78(67,68)72-8)19-21-48(47)58(50)29-11-9-10-17-51(61)56-27-30-59-52(62)22-23-53(59)63/h12,15-16,18-24,41-42,60H,9-11,13-14,17,25-40H2,1-8H3,(H,56,61)/b15-12+,43-24-,50-16-.

What are the key properties of methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate?

methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate has a molecular weight of 1151.47 g/mol, XLogP of 6.33, 38 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-methoxysulfinylpropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-(3-methoxysulfonylpropyl)-3-methylindole-5-sulfonate is sourced from PubChem (CID 134447198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).