5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid

C26H22N2O7 — CID 158556128

IUPAC5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid
SMILESO=C(CNC(=O)CN1C(=O)c2cccc3cccc(c23)C1=O)CC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C26H22N2O7/c29-18-9-7-15(8-10-18)11-17(26(34)35)12-19(30)13-27-22(31)14-28-24(32)20-5-1-3-16-4-2-6-21(23(16)20)25(28)33/h1-10,17,29H,11-14H2,(H,27,31)(H,34,35)
InChIKeyHQHXGDCXAXCFGK-UHFFFAOYSA-N
MW474.47 g/mol
LogP2.16
Rot. Bonds9

About 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid

5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid (PubChem CID 158556128) has the molecular formula C26H22N2O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid
PubChem CID158556128
Molecular FormulaC26H22N2O7
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Name5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid
SMILESO=C(CNC(=O)CN1C(=O)c2cccc3cccc(c23)C1=O)CC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C26H22N2O7/c29-18-9-7-15(8-10-18)11-17(26(34)35)12-19(30)13-27-22(31)14-28-24(32)20-5-1-3-16-4-2-6-21(23(16)20)25(28)33/h1-10,17,29H,11-14H2,(H,27,31)(H,34,35)
InChIKeyHQHXGDCXAXCFGK-UHFFFAOYSA-N
XLogP2.16
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid
CID 159406757
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R)-2-hydroxy-2-phenylethyl]acetamide
CID 7164190
2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid
CID 159874615
N-(2-hydroxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 43509846
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 113201993
2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 154884054
N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 2205030
2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetyl]amino]acetic acid
CID 3022943
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid
CID 66166093
2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 165030826
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 113202039

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid?
The IUPAC name of 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid (CID 158556128) is 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid.
What is the SMILES notation for 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid?
The canonical SMILES for 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid is O=C(CNC(=O)CN1C(=O)c2cccc3cccc(c23)C1=O)CC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid?
The InChIKey is HQHXGDCXAXCFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O7/c29-18-9-7-15(8-10-18)11-17(26(34)35)12-19(30)13-27-22(31)14-28-24(32)20-5-1-3-16-4-2-6-21(23(16)20)25(28)33/h1-10,17,29H,11-14H2,(H,27,31)(H,34,35).
What are the key properties of 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid?
5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid has a molecular weight of 474.47 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoic acid is sourced from PubChem (CID 158556128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).