6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C35H45N3O7S — CID 90147853

IUPAC6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
SMILESC=C1N=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)/C1=C/C(=C\C)C(=O)N(C)OC
InChIInChI=1S/C35H45N3O7S/c1-9-25(33(41)37(7)45-8)22-27-24(2)36-30(34(27,3)4)16-12-10-13-17-31-35(5,6)28-23-26(46(42,43)44)19-20-29(28)38(31)21-15-11-14-18-32(39)40/h9-10,12-13,16-17,19-20,22-23H,2,11,14-15,18,21H2,1,3-8H3,(H,39,40)(H,42,43,44)/b13-10+,16-12+,25-9+,27-22+,31-17+
InChIKeyKRGFOPUOMPMPIB-DXSFHVFNSA-N
MW651.83 g/mol
LogP6.56
Rot. Bonds13

About 6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 90147853) has the molecular formula C35H45N3O7S and a molecular weight of 651.83 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
PubChem CID90147853
Molecular FormulaC35H45N3O7S
Molecular Weight651.83 g/mol
Exact Mass651.30
IUPAC Name6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
SMILESC=C1N=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)/C1=C/C(=C\C)C(=O)N(C)OC
InChIInChI=1S/C35H45N3O7S/c1-9-25(33(41)37(7)45-8)22-27-24(2)36-30(34(27,3)4)16-12-10-13-17-31-35(5,6)28-23-26(46(42,43)44)19-20-29(28)38(31)21-15-11-14-18-32(39)40/h9-10,12-13,16-17,19-20,22-23H,2,11,14-15,18,21H2,1,3-8H3,(H,39,40)(H,42,43,44)/b13-10+,16-12+,25-9+,27-22+,31-17+
InChIKeyKRGFOPUOMPMPIB-DXSFHVFNSA-N
XLogP6.56
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.83
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 90147882
3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate
CID 140640674
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E,6E)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanoic acid
CID 135564351
(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 23586376
6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90147889
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90243218
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 118987355
6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303807

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 90147853) is 6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is C=C1N=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)/C1=C/C(=C\C)C(=O)N(C)OC.
What is the InChIKey of 6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The InChIKey is KRGFOPUOMPMPIB-DXSFHVFNSA-N. The full InChI is InChI=1S/C35H45N3O7S/c1-9-25(33(41)37(7)45-8)22-27-24(2)36-30(34(27,3)4)16-12-10-13-17-31-35(5,6)28-23-26(46(42,43)44)19-20-29(28)38(31)21-15-11-14-18-32(39)40/h9-10,12-13,16-17,19-20,22-23H,2,11,14-15,18,21H2,1,3-8H3,(H,39,40)(H,42,43,44)/b13-10+,16-12+,25-9+,27-22+,31-17+.
What are the key properties of 6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 651.83 g/mol, XLogP of 6.56, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 90147853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).