2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid

C23H29N3O6S — CID 138680008

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid
SMILESCC(C)(S)CC(=O)N/N=C1/CCCc2cc(OCCC(C(=O)O)N3C(=O)CCC3=O)ccc21
InChIInChI=1S/C23H29N3O6S/c1-23(2,33)13-19(27)25-24-17-5-3-4-14-12-15(6-7-16(14)17)32-11-10-18(22(30)31)26-20(28)8-9-21(26)29/h6-7,12,18,33H,3-5,8-11,13H2,1-2H3,(H,25,27)(H,30,31)/b24-17-
InChIKeyNUQKISQBYIVJKX-ULJHMMPZSA-N
MW475.57 g/mol
LogP2.31
Rot. Bonds9

About 2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid

2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid (PubChem CID 138680008) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid
PubChem CID138680008
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid
SMILESCC(C)(S)CC(=O)N/N=C1/CCCc2cc(OCCC(C(=O)O)N3C(=O)CCC3=O)ccc21
InChIInChI=1S/C23H29N3O6S/c1-23(2,33)13-19(27)25-24-17-5-3-4-14-12-15(6-7-16(14)17)32-11-10-18(22(30)31)26-20(28)8-9-21(26)29/h6-7,12,18,33H,3-5,8-11,13H2,1-2H3,(H,25,27)(H,30,31)/b24-17-
InChIKeyNUQKISQBYIVJKX-ULJHMMPZSA-N
XLogP2.31
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid (CID 138680008) is 2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid is CC(C)(S)CC(=O)N/N=C1/CCCc2cc(OCCC(C(=O)O)N3C(=O)CCC3=O)ccc21.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid?
The InChIKey is NUQKISQBYIVJKX-ULJHMMPZSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-23(2,33)13-19(27)25-24-17-5-3-4-14-12-15(6-7-16(14)17)32-11-10-18(22(30)31)26-20(28)8-9-21(26)29/h6-7,12,18,33H,3-5,8-11,13H2,1-2H3,(H,25,27)(H,30,31)/b24-17-.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid?
2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid has a molecular weight of 475.57 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid is sourced from PubChem (CID 138680008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).