(2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid

C26H26N4O10 — CID 134276625

IUPAC(2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H](NC(=O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)C(=O)O)C(=O)O
InChIInChI=1S/C26H26N4O10/c31-18(28-21(26(39)40)22(34)27-16(25(37)38)11-19(32)33)12-30-23(35)14-6-4-5-13-17(29-9-2-1-3-10-29)8-7-15(20(13)14)24(30)36/h4-8,16,21H,1-3,9-12H2,(H,27,34)(H,28,31)(H,32,33)(H,37,38)(H,39,40)/t16-,21+/m0/s1
InChIKeyPSRJLGKVAZHCFV-HRAATJIYSA-N
MW554.51 g/mol
LogP0.04
Rot. Bonds10

About (2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid (PubChem CID 134276625) has the molecular formula C26H26N4O10 and a molecular weight of 554.51 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid
PubChem CID134276625
Molecular FormulaC26H26N4O10
Molecular Weight554.51 g/mol
Exact Mass554.16
IUPAC Name(2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H](NC(=O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)C(=O)O)C(=O)O
InChIInChI=1S/C26H26N4O10/c31-18(28-21(26(39)40)22(34)27-16(25(37)38)11-19(32)33)12-30-23(35)14-6-4-5-13-17(29-9-2-1-3-10-29)8-7-15(20(13)14)24(30)36/h4-8,16,21H,1-3,9-12H2,(H,27,34)(H,28,31)(H,32,33)(H,37,38)(H,39,40)/t16-,21+/m0/s1
InChIKeyPSRJLGKVAZHCFV-HRAATJIYSA-N
XLogP0.04
TPSA210.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic 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-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 134276516
(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
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-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetamide
CID 5202158
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 171716666
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)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid
CID 95048788
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3392794
8-pyrrolidin-1-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 15538594
N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide
CID 1108555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of (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) is (2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)[C@@H](NC(=O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is PSRJLGKVAZHCFV-HRAATJIYSA-N. The full InChI is InChI=1S/C26H26N4O10/c31-18(28-21(26(39)40)22(34)27-16(25(37)38)11-19(32)33)12-30-23(35)14-6-4-5-13-17(29-9-2-1-3-10-29)8-7-15(20(13)14)24(30)36/h4-8,16,21H,1-3,9-12H2,(H,27,34)(H,28,31)(H,32,33)(H,37,38)(H,39,40)/t16-,21+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid?
(2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 554.51 g/mol, XLogP of 0.04, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-carboxy-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 134276625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).