3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid

C51H61N7O14S2 — CID 163570697

IUPAC3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid
SMILESCON(C)C(=O)C1=CN(CCCS(=O)(=O)O)C2=NC(=CC=C3CCCC(C=CC4=NC5C(=CC(C(=O)N(C)OC)=CN5CCCS(=O)O)C4(C)C)=C3Oc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)C(C)(C)C2=C1
InChIInChI=1S/C51H61N7O14S2/c1-50(2)38-28-35(47(61)54(5)69-7)30-56(24-10-26-73(64)65)45(38)52-40(50)20-16-32-12-9-13-33(44(32)71-37-18-14-34(15-19-37)49(63)72-58-42(59)22-23-43(58)60)17-21-41-51(3,4)39-29-36(48(62)55(6)70-8)31-57(46(39)53-41)25-11-27-74(66,67)68/h14-21,28-31,45H,9-13,22-27H2,1-8H3,(H,64,65)(H,66,67,68)
InChIKeyFOXZSLCONNIDEU-UHFFFAOYSA-N
MW1060.22 g/mol
LogP5.52
Rot. Bonds19

About 3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid

3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid (PubChem CID 163570697) has the molecular formula C51H61N7O14S2 and a molecular weight of 1060.22 g/mol. Its IUPAC name is 3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid
PubChem CID163570697
Molecular FormulaC51H61N7O14S2
Molecular Weight1060.22 g/mol
Exact Mass1059.37
IUPAC Name3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid
SMILESCON(C)C(=O)C1=CN(CCCS(=O)(=O)O)C2=NC(=CC=C3CCCC(C=CC4=NC5C(=CC(C(=O)N(C)OC)=CN5CCCS(=O)O)C4(C)C)=C3Oc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)C(C)(C)C2=C1
InChIInChI=1S/C51H61N7O14S2/c1-50(2)38-28-35(47(61)54(5)69-7)30-56(24-10-26-73(64)65)45(38)52-40(50)20-16-32-12-9-13-33(44(32)71-37-18-14-34(15-19-37)49(63)72-58-42(59)22-23-43(58)60)17-21-41-51(3,4)39-29-36(48(62)55(6)70-8)31-57(46(39)53-41)25-11-27-74(66,67)68/h14-21,28-31,45H,9-13,22-27H2,1-8H3,(H,64,65)(H,66,67,68)
InChIKeyFOXZSLCONNIDEU-UHFFFAOYSA-N
XLogP5.52
TPSA254.86 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.22
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

3-[(2E)-2-[(2E)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[(E)-2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid
CID 90145611
1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 123889076
2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 102018304
(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 90145603
4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid
CID 174243085
(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 144616742
4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
CID 58594497
3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid
CID 158649187
sodium 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
CID 157274765
(2E)-2-[(2E)-2-[3-[(E)-2-(1-hexyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 129089471
2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid
CID 73222436
3-[2-[2-[2-(3,4-diaminophenoxy)-3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 102466277

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid (CID 163570697) is 3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid is CON(C)C(=O)C1=CN(CCCS(=O)(=O)O)C2=NC(=CC=C3CCCC(C=CC4=NC5C(=CC(C(=O)N(C)OC)=CN5CCCS(=O)O)C4(C)C)=C3Oc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)C(C)(C)C2=C1.
What is the InChIKey of 3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid?
The InChIKey is FOXZSLCONNIDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61N7O14S2/c1-50(2)38-28-35(47(61)54(5)69-7)30-56(24-10-26-73(64)65)45(38)52-40(50)20-16-32-12-9-13-33(44(32)71-37-18-14-34(15-19-37)49(63)72-58-42(59)22-23-43(58)60)17-21-41-51(3,4)39-29-36(48(62)55(6)70-8)31-57(46(39)53-41)25-11-27-74(66,67)68/h14-21,28-31,45H,9-13,22-27H2,1-8H3,(H,64,65)(H,66,67,68).
What are the key properties of 3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid?
3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid has a molecular weight of 1060.22 g/mol, XLogP of 5.52, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-3-[2-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-yl]propane-1-sulfonic acid is sourced from PubChem (CID 163570697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).