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

C51H60N7O15S2+ — CID 90145611

IUPAC3-[(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
SMILESCON(C)C(=O)C1=CN(CCCS(=O)(=O)O)C2=N/C(=C/C=C3\CCCC(/C=C/C4=Nc5c(cc(C(=O)N(C)OC)c[n+]5CCCS(=O)(=O)O)C4(C)C)=C3Oc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)C(C)(C)C2=C1
InChIInChI=1S/C51H59N7O15S2/c1-50(2)38-28-35(47(61)54(5)70-7)30-56(24-10-26-74(64,65)66)45(38)52-40(50)20-16-32-12-9-13-33(44(32)72-37-18-14-34(15-19-37)49(63)73-58-42(59)22-23-43(58)60)17-21-41-51(3,4)39-29-36(48(62)55(6)71-8)31-57(46(39)53-41)25-11-27-75(67,68)69/h14-21,28-31H,9-13,22-27H2,1-8H3,(H-,64,65,66,67,68,69)/p+1
InChIKeySFAVXDVJNVEILZ-UHFFFAOYSA-O
MW1075.21 g/mol
LogP5.22
Rot. Bonds19

About 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

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 (PubChem CID 90145611) has the molecular formula C51H60N7O15S2+ and a molecular weight of 1075.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID90145611
Molecular FormulaC51H60N7O15S2+
Molecular Weight1075.21 g/mol
Exact Mass1074.36
IUPAC Name3-[(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
SMILESCON(C)C(=O)C1=CN(CCCS(=O)(=O)O)C2=N/C(=C/C=C3\CCCC(/C=C/C4=Nc5c(cc(C(=O)N(C)OC)c[n+]5CCCS(=O)(=O)O)C4(C)C)=C3Oc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)C(C)(C)C2=C1
InChIInChI=1S/C51H59N7O15S2/c1-50(2)38-28-35(47(61)54(5)70-7)30-56(24-10-26-74(64,65)66)45(38)52-40(50)20-16-32-12-9-13-33(44(32)72-37-18-14-34(15-19-37)49(63)73-58-42(59)22-23-43(58)60)17-21-41-51(3,4)39-29-36(48(62)55(6)71-8)31-57(46(39)53-41)25-11-27-75(67,68)69/h14-21,28-31H,9-13,22-27H2,1-8H3,(H-,64,65,66,67,68,69)/p+1
InChIKeySFAVXDVJNVEILZ-UHFFFAOYSA-O
XLogP5.22
TPSA272.57 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.21
LogP ≤ 55.22
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CON(C)C(=O)C1=CN(CCCS(=O)(=O)O)C2=N/C(=C/C=C3\CCCC(/C=C/C4=Nc5c(cc(C(=O)N(C)OC)c[n+]5CCCS(=O)(=O)O)C4(C)C)=C3Oc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)C(C)(C)C2=C1.
What is the InChIKey of 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?
The InChIKey is SFAVXDVJNVEILZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H59N7O15S2/c1-50(2)38-28-35(47(61)54(5)70-7)30-56(24-10-26-74(64,65)66)45(38)52-40(50)20-16-32-12-9-13-33(44(32)72-37-18-14-34(15-19-37)49(63)73-58-42(59)22-23-43(58)60)17-21-41-51(3,4)39-29-36(48(62)55(6)71-8)31-57(46(39)53-41)25-11-27-75(67,68)69/h14-21,28-31H,9-13,22-27H2,1-8H3,(H-,64,65,66,67,68,69)/p+1.
What are the key properties of 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?
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 has a molecular weight of 1075.21 g/mol, XLogP of 5.22, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90145611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).