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

C43H54N5O19S4+ — CID 154039014

IUPAC4-[[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
SMILESCC1(C)C(C=C2C(=O)C(C=C3N(CCCS(=O)(=O)O)c4cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c4C3(C)C)=C2O)=[N+](CCCS(=O)(=O)O)c2ccc(C(=O)NCCCC(=O)O)cc21
InChIInChI=1S/C43H53N5O19S4/c1-42(2)30-21-25(39(53)44-11-5-8-35(49)50)9-10-31(30)47(14-6-16-68(56,57)58)33(42)23-28-37(51)29(38(28)52)24-34-43(3,4)36-27(41(55)46-13-19-71(65,66)67)20-26(40(54)45-12-18-70(62,63)64)22-32(36)48(34)15-7-17-69(59,60)61/h9-10,20-24H,5-8,11-19H2,1-4H3,(H8-,44,45,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1
InChIKeyBVZVOWMLTWGLDP-UHFFFAOYSA-O
MW1073.19 g/mol
LogP1.45
Rot. Bonds23

About 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

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 (PubChem CID 154039014) has the molecular formula C43H54N5O19S4+ and a molecular weight of 1073.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID154039014
Molecular FormulaC43H54N5O19S4+
Molecular Weight1073.19 g/mol
Exact Mass1072.23
IUPAC Name4-[[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
SMILESCC1(C)C(C=C2C(=O)C(C=C3N(CCCS(=O)(=O)O)c4cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c4C3(C)C)=C2O)=[N+](CCCS(=O)(=O)O)c2ccc(C(=O)NCCCC(=O)O)cc21
InChIInChI=1S/C43H53N5O19S4/c1-42(2)30-21-25(39(53)44-11-5-8-35(49)50)9-10-31(30)47(14-6-16-68(56,57)58)33(42)23-28-37(51)29(38(28)52)24-34-43(3,4)36-27(41(55)46-13-19-71(65,66)67)20-26(40(54)45-12-18-70(62,63)64)22-32(36)48(34)15-7-17-69(59,60)61/h9-10,20-24H,5-8,11-19H2,1-4H3,(H8-,44,45,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1
InChIKeyBVZVOWMLTWGLDP-UHFFFAOYSA-O
XLogP1.45
TPSA385.63 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.19
LogP ≤ 51.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
6-[(2Z)-2-[[(3E)-3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 13008127
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
6-[1-methyl-2-[(E,3E)-3-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-1-yl]hexanoic acid
CID 176555544
(2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid
CID 177402524
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
6-[(2Z)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 137169568
6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 158168530
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
(4Z)-4-[(1-hex-5-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hex-5-ynyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58325770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(C=C2C(=O)C(C=C3N(CCCS(=O)(=O)O)c4cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c4C3(C)C)=C2O)=[N+](CCCS(=O)(=O)O)c2ccc(C(=O)NCCCC(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is BVZVOWMLTWGLDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H53N5O19S4/c1-42(2)30-21-25(39(53)44-11-5-8-35(49)50)9-10-31(30)47(14-6-16-68(56,57)58)33(42)23-28-37(51)29(38(28)52)24-34-43(3,4)36-27(41(55)46-13-19-71(65,66)67)20-26(40(54)45-12-18-70(62,63)64)22-32(36)48(34)15-7-17-69(59,60)61/h9-10,20-24H,5-8,11-19H2,1-4H3,(H8-,44,45,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1.
What are the key properties of 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?
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 has a molecular weight of 1073.19 g/mol, XLogP of 1.45, 23 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154039014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).