(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate

C47H56N5O8S2+ — CID 144616731

About (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate (PubChem CID 144616731) has the molecular formula C47H56N5O8S2+ and a molecular weight of 883.13 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate
• PubChem CID: 144616731
• Molecular Formula: C47H56N5O8S2+
• Molecular Weight: 883.13 g/mol
• Exact Mass: 882.36
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate
• SMILES: CN(Oc1ccccc1)C(=O)C1=C[NH+](CCCSO)C2N=C(/C=C/C=C/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(SO)cc4C3(C)C)C(C)(C)C2=C1
• InChI: InChI=1S/C47H55N5O8S2/c1-46(2)37-30-33(45(56)49(5)59-34-18-11-9-12-19-34)32-50(27-17-29-61-57)44(37)48-39(46)20-13-7-6-8-14-21-40-47(3,4)36-31-35(62-58)23-24-38(36)51(40)28-16-10-15-22-43(55)60-52-41(53)25-26-42(52)54/h6-9,11-14,18-21,23-24,30-32,44,57-58H,10,15-17,22,25-29H2,1-5H3/p+1/b7-6+,14-8+,20-13+,40-21+
• InChIKey: MSYFMSFZZACQJV-HDJFWOGQSA-O
• XLogP: 7.63
• TPSA: 153.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.13
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate (CID 144616731) is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate is CN(Oc1ccccc1)C(=O)C1=C[NH+](CCCSO)C2N=C(/C=C/C=C/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(SO)cc4C3(C)C)C(C)(C)C2=C1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate?

The InChIKey is MSYFMSFZZACQJV-HDJFWOGQSA-O. The full InChI is InChI=1S/C47H55N5O8S2/c1-46(2)37-30-33(45(56)49(5)59-34-18-11-9-12-19-34)32-50(27-17-29-61-57)44(37)48-39(46)20-13-7-6-8-14-21-40-47(3,4)36-31-35(62-58)23-24-38(36)51(40)28-16-10-15-22-43(55)60-52-41(53)25-26-42(52)54/h6-9,11-14,18-21,23-24,30-32,44,57-58H,10,15-17,22,25-29H2,1-5H3/p+1/b7-6+,14-8+,20-13+,40-21+.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate has a molecular weight of 883.13 g/mol, XLogP of 7.63, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate is sourced from PubChem (CID 144616731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).