2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C39H40N4O6 — CID 134276516

IUPAC2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(CN1C(=O)c2cccc3c(N4CCCCCCC4)ccc(c23)C1=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C39H40N4O6/c44-34(40-31(23-26-13-6-4-7-14-26)36(45)41-32(39(48)49)24-27-15-8-5-9-16-27)25-43-37(46)29-18-12-17-28-33(20-19-30(35(28)29)38(43)47)42-21-10-2-1-3-11-22-42/h4-9,12-20,31-32H,1-3,10-11,21-25H2,(H,40,44)(H,41,45)(H,48,49)
InChIKeyLIRXQGBRPGIOKT-UHFFFAOYSA-N
MW660.77 g/mol
LogP4.75
Rot. Bonds11

About 2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 134276516) has the molecular formula C39H40N4O6 and a molecular weight of 660.77 g/mol. Its IUPAC name is 2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID134276516
Molecular FormulaC39H40N4O6
Molecular Weight660.77 g/mol
Exact Mass660.29
IUPAC Name2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(CN1C(=O)c2cccc3c(N4CCCCCCC4)ccc(c23)C1=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C39H40N4O6/c44-34(40-31(23-26-13-6-4-7-14-26)36(45)41-32(39(48)49)24-27-15-8-5-9-16-27)25-43-37(46)29-18-12-17-28-33(20-19-30(35(28)29)38(43)47)42-21-10-2-1-3-11-22-42/h4-9,12-20,31-32H,1-3,10-11,21-25H2,(H,40,44)(H,41,45)(H,48,49)
InChIKeyLIRXQGBRPGIOKT-UHFFFAOYSA-N
XLogP4.75
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.77
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 134276468
2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid
CID 159874615
(2S,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxohexane-1,2,6-tricarboxylic acid
CID 162100014
(4S)-4-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 134276494
(2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid
CID 134276625
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 146437168
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
N-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetamide
CID 5202158
(2R)-2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119367435
6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 100939132
(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119367288

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 134276516) is 2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is O=C(CN1C(=O)c2cccc3c(N4CCCCCCC4)ccc(c23)C1=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LIRXQGBRPGIOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O6/c44-34(40-31(23-26-13-6-4-7-14-26)36(45)41-32(39(48)49)24-27-15-8-5-9-16-27)25-43-37(46)29-18-12-17-28-33(20-19-30(35(28)29)38(43)47)42-21-10-2-1-3-11-22-42/h4-9,12-20,31-32H,1-3,10-11,21-25H2,(H,40,44)(H,41,45)(H,48,49).
What are the key properties of 2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 660.77 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 134276516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).