4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid

C42H58N5O17S4+ — CID 129315233

IUPAC4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid
SMILESCC1(C)C(/C=C/CC/C=C2/N(CCCS(=O)(=O)O)c3ccc(C(=O)NCCCC(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c21
InChIInChI=1S/C42H57N5O17S4/c1-41(2)31-26-28(38(50)43-16-8-13-36(48)49)14-15-32(31)46(19-9-21-65(53,54)55)34(41)11-6-5-7-12-35-42(3,4)37-30(40(52)45-18-24-68(62,63)64)25-29(39(51)44-17-23-67(59,60)61)27-33(37)47(35)20-10-22-66(56,57)58/h7,11-12,14-15,25-27H,5-6,8-10,13,16-24H2,1-4H3,(H7-,43,44,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1/b12-7+,34-11+
InChIKeyMZHUQNVKKLMATI-UNAJNKIJSA-O
MW1033.21 g/mol
LogP2.47
Rot. Bonds25

About 4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid

4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid (PubChem CID 129315233) has the molecular formula C42H58N5O17S4+ and a molecular weight of 1033.21 g/mol. Its IUPAC name is 4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid
PubChem CID129315233
Molecular FormulaC42H58N5O17S4+
Molecular Weight1033.21 g/mol
Exact Mass1032.27
IUPAC Name4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid
SMILESCC1(C)C(/C=C/CC/C=C2/N(CCCS(=O)(=O)O)c3ccc(C(=O)NCCCC(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c21
InChIInChI=1S/C42H57N5O17S4/c1-41(2)31-26-28(38(50)43-16-8-13-36(48)49)14-15-32(31)46(19-9-21-65(53,54)55)34(41)11-6-5-7-12-35-42(3,4)37-30(40(52)45-18-24-68(62,63)64)25-29(39(51)44-17-23-67(59,60)61)27-33(37)47(35)20-10-22-66(56,57)58/h7,11-12,14-15,25-27H,5-6,8-10,13,16-24H2,1-4H3,(H7-,43,44,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1/b12-7+,34-11+
InChIKeyMZHUQNVKKLMATI-UNAJNKIJSA-O
XLogP2.47
TPSA348.33 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.21
LogP ≤ 52.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid
CID 123536237
3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide
CID 161391365
4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-carbonyl]amino]butanoic acid
CID 154039014
6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid
CID 177339164
3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid
CID 147114095
12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid
CID 90988838
4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid
CID 21364958
2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 123286868
3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate
CID 159565910
2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 163956746
6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 123626197
6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303793

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid (CID 129315233) is 4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid is CC1(C)C(/C=C/CC/C=C2/N(CCCS(=O)(=O)O)c3ccc(C(=O)NCCCC(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c21.
What is the InChIKey of 4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid?
The InChIKey is MZHUQNVKKLMATI-UNAJNKIJSA-O. The full InChI is InChI=1S/C42H57N5O17S4/c1-41(2)31-26-28(38(50)43-16-8-13-36(48)49)14-15-32(31)46(19-9-21-65(53,54)55)34(41)11-6-5-7-12-35-42(3,4)37-30(40(52)45-18-24-68(62,63)64)25-29(39(51)44-17-23-67(59,60)61)27-33(37)47(35)20-10-22-66(56,57)58/h7,11-12,14-15,25-27H,5-6,8-10,13,16-24H2,1-4H3,(H7-,43,44,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1/b12-7+,34-11+.
What are the key properties of 4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid?
4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid has a molecular weight of 1033.21 g/mol, XLogP of 2.47, 25 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 129315233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).