(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

C42H44N4O14 — CID 162100014

IUPAC(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
SMILESO=C(O)CC(CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)C(=O)O
InChIInChI=1S/C42H44N4O14/c47-32(17-24(19-35(50)51)39(56)44-30(21-37(54)55)33(48)18-25(42(59)60)20-36(52)53)29(16-23-8-3-1-4-9-23)43-34(49)22-46-40(57)27-11-7-10-26-31(45-14-5-2-6-15-45)13-12-28(38(26)27)41(46)58/h1,3-4,7-13,24-25,29-30H,2,5-6,14-22H2,(H,43,49)(H,44,56)(H,50,51)(H,52,53)(H,54,55)(H,59,60)/t24-,25?,29-,30-/m0/s1
InChIKeyZETGLHAQSKGIEV-FVPHERGSSA-N
MW828.83 g/mol
LogP2.30
Rot. Bonds21

About (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

(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 (PubChem CID 162100014) has the molecular formula C42H44N4O14 and a molecular weight of 828.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162100014
Molecular FormulaC42H44N4O14
Molecular Weight828.83 g/mol
Exact Mass828.29
IUPAC Name(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
SMILESO=C(O)CC(CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)C(=O)O
InChIInChI=1S/C42H44N4O14/c47-32(17-24(19-35(50)51)39(56)44-30(21-37(54)55)33(48)18-25(42(59)60)20-36(52)53)29(16-23-8-3-1-4-9-23)43-34(49)22-46-40(57)27-11-7-10-26-31(45-14-5-2-6-15-45)13-12-28(38(26)27)41(46)58/h1,3-4,7-13,24-25,29-30H,2,5-6,14-22H2,(H,43,49)(H,44,56)(H,50,51)(H,52,53)(H,54,55)(H,59,60)/t24-,25?,29-,30-/m0/s1
InChIKeyZETGLHAQSKGIEV-FVPHERGSSA-N
XLogP2.30
TPSA282.16 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.83
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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)-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
(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
5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid
CID 159406757
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
N-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetamide
CID 5202158
7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid
CID 158099531
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3392794
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
2-[9-benzyl-6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)carbazol-3-yl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101223130

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)CC(CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is ZETGLHAQSKGIEV-FVPHERGSSA-N. The full InChI is InChI=1S/C42H44N4O14/c47-32(17-24(19-35(50)51)39(56)44-30(21-37(54)55)33(48)18-25(42(59)60)20-36(52)53)29(16-23-8-3-1-4-9-23)43-34(49)22-46-40(57)27-11-7-10-26-31(45-14-5-2-6-15-45)13-12-28(38(26)27)41(46)58/h1,3-4,7-13,24-25,29-30H,2,5-6,14-22H2,(H,43,49)(H,44,56)(H,50,51)(H,52,53)(H,54,55)(H,59,60)/t24-,25?,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 828.83 g/mol, XLogP of 2.30, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162100014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).