2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid

C34H44N4O7S3 — CID 129059019

IUPAC2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid
SMILESCN(OCC(=O)O)C(=O)C1=CN(CCCSO)C2N=C(/C=C/C=C/C=C3/N(CCCSO)c4ccc(SO)cc4C3(C)C)C(C)(C)C2=C1
InChIInChI=1S/C34H44N4O7S3/c1-33(2)26-19-23(32(41)36(5)45-22-30(39)40)21-37(15-9-17-46-42)31(26)35-28(33)11-7-6-8-12-29-34(3,4)25-20-24(48-44)13-14-27(25)38(29)16-10-18-47-43/h6-8,11-14,19-21,31,42-44H,9-10,15-18,22H2,1-5H3,(H,39,40)/b8-6+,11-7+,29-12+
InChIKeyJFFGOINMGDNRJB-GHRALZIBSA-N
MW716.95 g/mol
LogP6.95
Rot. Bonds16

About 2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid

2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid (PubChem CID 129059019) has the molecular formula C34H44N4O7S3 and a molecular weight of 716.95 g/mol. Its IUPAC name is 2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid
PubChem CID129059019
Molecular FormulaC34H44N4O7S3
Molecular Weight716.95 g/mol
Exact Mass716.24
IUPAC Name2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid
SMILESCN(OCC(=O)O)C(=O)C1=CN(CCCSO)C2N=C(/C=C/C=C/C=C3/N(CCCSO)c4ccc(SO)cc4C3(C)C)C(C)(C)C2=C1
InChIInChI=1S/C34H44N4O7S3/c1-33(2)26-19-23(32(41)36(5)45-22-30(39)40)21-37(15-9-17-46-42)31(26)35-28(33)11-7-6-8-12-29-34(3,4)25-20-24(48-44)13-14-27(25)38(29)16-10-18-47-43/h6-8,11-14,19-21,31,42-44H,9-10,15-18,22H2,1-5H3,(H,39,40)/b8-6+,11-7+,29-12+
InChIKeyJFFGOINMGDNRJB-GHRALZIBSA-N
XLogP6.95
TPSA146.37 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.95
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid with MolForge

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Related Compounds

2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid
CID 144616764
2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-N,3,3-trimethyl-N-(2-oxoethylsulfanyl)-7aH-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 129058927
(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate
CID 129058902
1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 123889076
(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate
CID 144616731
2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide
CID 143637695
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
(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 144616742
1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid
CID 91271555
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)-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
potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate
CID 161356647

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid?
The IUPAC name of 2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid (CID 129059019) is 2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid.
What is the SMILES notation for 2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid?
The canonical SMILES for 2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid is CN(OCC(=O)O)C(=O)C1=CN(CCCSO)C2N=C(/C=C/C=C/C=C3/N(CCCSO)c4ccc(SO)cc4C3(C)C)C(C)(C)C2=C1.
What is the InChIKey of 2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid?
The InChIKey is JFFGOINMGDNRJB-GHRALZIBSA-N. The full InChI is InChI=1S/C34H44N4O7S3/c1-33(2)26-19-23(32(41)36(5)45-22-30(39)40)21-37(15-9-17-46-42)31(26)35-28(33)11-7-6-8-12-29-34(3,4)25-20-24(48-44)13-14-27(25)38(29)16-10-18-47-43/h6-8,11-14,19-21,31,42-44H,9-10,15-18,22H2,1-5H3,(H,39,40)/b8-6+,11-7+,29-12+.
What are the key properties of 2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid?
2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid has a molecular weight of 716.95 g/mol, XLogP of 6.95, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid is sourced from PubChem (CID 129059019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).