4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid

C35H47N6O7S2+ — CID 46174670

IUPAC4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid
SMILESCN1/C(=C\C=C\C=C\C2=[N+](C)c3ccc(S(=O)(=O)NCCN)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)NCCNC(=O)CCC(=O)O)ccc21
InChIInChI=1S/C35H46N6O7S2/c1-34(2)26-22-24(49(45,46)38-19-18-36)12-14-28(26)40(5)30(34)10-8-7-9-11-31-35(3,4)27-23-25(13-15-29(27)41(31)6)50(47,48)39-21-20-37-32(42)16-17-33(43)44/h7-15,22-23,38-39H,16-21,36H2,1-6H3,(H-,37,42,43,44)/p+1
InChIKeyVJNMUFUNGFBJMB-UHFFFAOYSA-O
MW727.93 g/mol
LogP2.61
Rot. Bonds15

About 4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid

4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid (PubChem CID 46174670) has the molecular formula C35H47N6O7S2+ and a molecular weight of 727.93 g/mol. Its IUPAC name is 4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid
PubChem CID46174670
Molecular FormulaC35H47N6O7S2+
Molecular Weight727.93 g/mol
Exact Mass727.29
IUPAC Name4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid
SMILESCN1/C(=C\C=C\C=C\C2=[N+](C)c3ccc(S(=O)(=O)NCCN)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)NCCNC(=O)CCC(=O)O)ccc21
InChIInChI=1S/C35H46N6O7S2/c1-34(2)26-22-24(49(45,46)38-19-18-36)12-14-28(26)40(5)30(34)10-8-7-9-11-31-35(3,4)27-23-25(13-15-29(27)41(31)6)50(47,48)39-21-20-37-32(42)16-17-33(43)44/h7-15,22-23,38-39H,16-21,36H2,1-6H3,(H-,37,42,43,44)/p+1
InChIKeyVJNMUFUNGFBJMB-UHFFFAOYSA-O
XLogP2.61
TPSA191.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.93
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 169450544
(2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid
CID 91865880
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)-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
(2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole
CID 18721208
potassium (2E)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 123132162
1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 162044711
5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole
CID 56995978
1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate
CID 126455644
(2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid
CID 156687043
N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide
CID 178184395
2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
CID 91401688

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid (CID 46174670) is 4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid is CN1/C(=C\C=C\C=C\C2=[N+](C)c3ccc(S(=O)(=O)NCCN)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)NCCNC(=O)CCC(=O)O)ccc21.
What is the InChIKey of 4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid?
The InChIKey is VJNMUFUNGFBJMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H46N6O7S2/c1-34(2)26-22-24(49(45,46)38-19-18-36)12-14-28(26)40(5)30(34)10-8-7-9-11-31-35(3,4)27-23-25(13-15-29(27)41(31)6)50(47,48)39-21-20-37-32(42)16-17-33(43)44/h7-15,22-23,38-39H,16-21,36H2,1-6H3,(H-,37,42,43,44)/p+1.
What are the key properties of 4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid?
4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid has a molecular weight of 727.93 g/mol, XLogP of 2.61, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2Z)-2-[(2E,4E)-5-[5-(2-aminoethylsulfamoyl)-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindol-5-yl]sulfonylamino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 46174670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).