(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

C40H42N6O14 — CID 134276468

IUPAC(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
SMILESO=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)C(=O)O
InChIInChI=1S/C40H42N6O14/c47-30(20-46-38(57)23-11-7-10-22-29(45-14-5-2-6-15-45)13-12-24(34(22)23)39(46)58)41-25(16-21-8-3-1-4-9-21)35(54)42-26(17-31(48)49)36(55)43-27(18-32(50)51)37(56)44-28(40(59)60)19-33(52)53/h1,3-4,7-13,25-28H,2,5-6,14-20H2,(H,41,47)(H,42,54)(H,43,55)(H,44,56)(H,48,49)(H,50,51)(H,52,53)(H,59,60)/t25-,26-,27-,28-/m0/s1
InChIKeySQBSUADZPDIEEW-LJWNLINESA-N
MW830.80 g/mol
LogP0.12
Rot. Bonds19

About (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

(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 (PubChem CID 134276468) has the molecular formula C40H42N6O14 and a molecular weight of 830.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134276468
Molecular FormulaC40H42N6O14
Molecular Weight830.80 g/mol
Exact Mass830.28
IUPAC Name(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
SMILESO=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)C(=O)O
InChIInChI=1S/C40H42N6O14/c47-30(20-46-38(57)23-11-7-10-22-29(45-14-5-2-6-15-45)13-12-24(34(22)23)39(46)58)41-25(16-21-8-3-1-4-9-21)35(54)42-26(17-31(48)49)36(55)43-27(18-32(50)51)37(56)44-28(40(59)60)19-33(52)53/h1,3-4,7-13,25-28H,2,5-6,14-20H2,(H,41,47)(H,42,54)(H,43,55)(H,44,56)(H,48,49)(H,50,51)(H,52,53)(H,59,60)/t25-,26-,27-,28-/m0/s1
InChIKeySQBSUADZPDIEEW-LJWNLINESA-N
XLogP0.12
TPSA306.22 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.80
LogP ≤ 50.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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,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
(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-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid
CID 159874615
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid
CID 95048788
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 10304407
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18487764
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
N-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetamide
CID 5202158
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18490210

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is SQBSUADZPDIEEW-LJWNLINESA-N. The full InChI is InChI=1S/C40H42N6O14/c47-30(20-46-38(57)23-11-7-10-22-29(45-14-5-2-6-15-45)13-12-24(34(22)23)39(46)58)41-25(16-21-8-3-1-4-9-21)35(54)42-26(17-31(48)49)36(55)43-27(18-32(50)51)37(56)44-28(40(59)60)19-33(52)53/h1,3-4,7-13,25-28H,2,5-6,14-20H2,(H,41,47)(H,42,54)(H,43,55)(H,44,56)(H,48,49)(H,50,51)(H,52,53)(H,59,60)/t25-,26-,27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 830.80 g/mol, XLogP of 0.12, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134276468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).