6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid

C66H81N8O26S8+ — CID 155049537

IUPAC6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
SMILESCC1(CCCS(=O)(=O)O)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3c(cc(-c4cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)c4sccc34)C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2c1cc(-c1cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCS(=O)(=O)O)c1)c1sccc21
InChIInChI=1S/C66H80N8O26S8/c1-65(20-10-29-103(83,84)85)47-38-45(41-34-49(61(79)67-22-7-3-5-16-55(75)76)71-51(36-41)63(81)69-24-33-107(95,96)97)59-43(18-27-101-59)57(47)73(25-12-31-105(89,90)91)53(65)14-9-15-54-66(2,21-11-30-104(86,87)88)48-39-46(60-44(19-28-102-60)58(48)74(54)26-13-32-106(92,93)94)42-35-50(62(80)68-23-8-4-6-17-56(77)78)72-52(37-42)64(82)70-40-108(98,99)100/h9,14-15,18-19,27-28,34-39H,3-8,10-13,16-17,20-26,29-33,40H2,1-2H3,(H11-,67,68,69,70,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100)/p+1
InChIKeyFJLMQSOWURWNQJ-UHFFFAOYSA-O
MW1658.94 g/mol
LogP6.65
Rot. Bonds41

About 6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid

6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid (PubChem CID 155049537) has the molecular formula C66H81N8O26S8+ and a molecular weight of 1658.94 g/mol. Its IUPAC name is 6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
PubChem CID155049537
Molecular FormulaC66H81N8O26S8+
Molecular Weight1658.94 g/mol
Exact Mass1657.30
IUPAC Name6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
SMILESCC1(CCCS(=O)(=O)O)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3c(cc(-c4cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)c4sccc34)C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2c1cc(-c1cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCS(=O)(=O)O)c1)c1sccc21
InChIInChI=1S/C66H80N8O26S8/c1-65(20-10-29-103(83,84)85)47-38-45(41-34-49(61(79)67-22-7-3-5-16-55(75)76)71-51(36-41)63(81)69-24-33-107(95,96)97)59-43(18-27-101-59)57(47)73(25-12-31-105(89,90)91)53(65)14-9-15-54-66(2,21-11-30-104(86,87)88)48-39-46(60-44(19-28-102-60)58(48)74(54)26-13-32-106(92,93)94)42-35-50(62(80)68-23-8-4-6-17-56(77)78)72-52(37-42)64(82)70-40-108(98,99)100/h9,14-15,18-19,27-28,34-39H,3-8,10-13,16-17,20-26,29-33,40H2,1-2H3,(H11-,67,68,69,70,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100)/p+1
InChIKeyFJLMQSOWURWNQJ-UHFFFAOYSA-O
XLogP6.65
TPSA549.25 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds41
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001658.94
LogP ≤ 56.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid
CID 121285208
3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid
CID 140709888
3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid
CID 90005979
6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
CID 123846394
3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid
CID 161230332
6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
CID 137198637
bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide)
CID 159723738
6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-5-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-5-sulfobenzo[e]indol-3-yl]hexanoic acid
CID 129163981
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
3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate
CID 140695105
3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 87066368
1-[4-[4-[[1-butyl-3,3-dimethyl-2-[(E,3E)-3-[3-methyl-3-propyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-(3-sulfopropoxycarbonyl)indol-1-ium-6-carbonyl]amino]piperidin-1-yl]-6-[4-[6-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-[4-[[3,3-dimethyl-2-[(E,3E)-3-[3-methyl-1-propyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4-propoxycarbonyl-1-(3-sulfopropyl)indol-1-ium-6-carbonyl]amino]piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
CID 158836621

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid (CID 155049537) is 6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid is CC1(CCCS(=O)(=O)O)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3c(cc(-c4cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)c4sccc34)C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2c1cc(-c1cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCS(=O)(=O)O)c1)c1sccc21.
What is the InChIKey of 6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
The InChIKey is FJLMQSOWURWNQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C66H80N8O26S8/c1-65(20-10-29-103(83,84)85)47-38-45(41-34-49(61(79)67-22-7-3-5-16-55(75)76)71-51(36-41)63(81)69-24-33-107(95,96)97)59-43(18-27-101-59)57(47)73(25-12-31-105(89,90)91)53(65)14-9-15-54-66(2,21-11-30-104(86,87)88)48-39-46(60-44(19-28-102-60)58(48)74(54)26-13-32-106(92,93)94)42-35-50(62(80)68-23-8-4-6-17-56(77)78)72-52(37-42)64(82)70-40-108(98,99)100/h9,14-15,18-19,27-28,34-39H,3-8,10-13,16-17,20-26,29-33,40H2,1-2H3,(H11-,67,68,69,70,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100)/p+1.
What are the key properties of 6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid has a molecular weight of 1658.94 g/mol, XLogP of 6.65, 41 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 155049537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).