3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid

C53H71N5O5S — CID 163674558

About 3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid

3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid (PubChem CID 163674558) has the molecular formula C53H71N5O5S and a molecular weight of 890.25 g/mol. Its IUPAC name is 3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 163674558
• Molecular Formula: C53H71N5O5S
• Molecular Weight: 890.25 g/mol
• Exact Mass: 889.52
• IUPAC Name: 3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid
• SMILES: C=C(C)C(=O)NCCCNCc1c2ccccc2c(CNCCCNC(=O)C(C)C)c2cc(C#C/C(=C\C=C3/N(CCCS(=O)(=O)O)C4C=CC=CC4C3(C)C)C(C)C(C)C)ccc12
• InChI: InChI=1S/C53H71N5O5S/c1-36(2)39(7)41(24-26-50-53(8,9)48-19-12-13-20-49(48)58(50)31-16-32-64(61,62)63)23-21-40-22-25-44-45(33-40)47(35-55-28-15-30-57-52(60)38(5)6)43-18-11-10-17-42(43)46(44)34-54-27-14-29-56-51(59)37(3)4/h10-13,17-20,22,24-26,33,36,38-39,48-49,54-55H,3,14-16,27-32,34-35H2,1-2,4-9H3,(H,56,59)(H,57,60)(H,61,62,63)/b41-24+,50-26-
• InChIKey: JFNCLJPABMWGND-TUDUXSHSSA-N
• XLogP: 8.60
• TPSA: 139.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.25
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid (CID 163674558) is 3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid is C=C(C)C(=O)NCCCNCc1c2ccccc2c(CNCCCNC(=O)C(C)C)c2cc(C#C/C(=C\C=C3/N(CCCS(=O)(=O)O)C4C=CC=CC4C3(C)C)C(C)C(C)C)ccc12.

What is the InChIKey of 3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid?

The InChIKey is JFNCLJPABMWGND-TUDUXSHSSA-N. The full InChI is InChI=1S/C53H71N5O5S/c1-36(2)39(7)41(24-26-50-53(8,9)48-19-12-13-20-49(48)58(50)31-16-32-64(61,62)63)23-21-40-22-25-44-45(33-40)47(35-55-28-15-30-57-52(60)38(5)6)43-18-11-10-17-42(43)46(44)34-54-27-14-29-56-51(59)37(3)4/h10-13,17-20,22,24-26,33,36,38-39,48-49,54-55H,3,14-16,27-32,34-35H2,1-2,4-9H3,(H,56,59)(H,57,60)(H,61,62,63)/b41-24+,50-26-.

What are the key properties of 3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid?

3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid has a molecular weight of 890.25 g/mol, XLogP of 8.60, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(Z)-4,5-dimethyl-3-[2-[9-[[3-(2-methylpropanoylamino)propylamino]methyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]ethynyl]hex-2-enylidene]-3,3-dimethyl-3a,7a-dihydroindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 163674558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).