(E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide

C44H50N8O12 — CID 174318575

IUPAC(E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1)NCCOCCOCCOCCOCCOCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C44H50N8O12/c53-38(11-12-39(54)48-30-1-3-31(4-2-30)49-44(59)50-33-6-8-36-29(27-33)13-14-46-36)47-16-18-61-20-22-63-24-26-64-25-23-62-21-19-60-17-15-45-32-5-7-34-35(28-32)43(58)52(42(34)57)37-9-10-40(55)51-41(37)56/h1-8,11-14,27-28,37,45-46H,9-10,15-26H2,(H,47,53)(H,48,54)(H2,49,50,59)(H,51,55,56)/b12-11+
InChIKeyJUZIVYWOYIGLKC-VAWYXSNFSA-N
MW882.93 g/mol
LogP3.02
Rot. Bonds25

About (E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide

(E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide (PubChem CID 174318575) has the molecular formula C44H50N8O12 and a molecular weight of 882.93 g/mol. Its IUPAC name is (E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide
PubChem CID174318575
Molecular FormulaC44H50N8O12
Molecular Weight882.93 g/mol
Exact Mass882.35
IUPAC Name(E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1)NCCOCCOCCOCCOCCOCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C44H50N8O12/c53-38(11-12-39(54)48-30-1-3-31(4-2-30)49-44(59)50-33-6-8-36-29(27-33)13-14-46-36)47-16-18-61-20-22-63-24-26-64-25-23-62-21-19-60-17-15-45-32-5-7-34-35(28-32)43(58)52(42(34)57)37-9-10-40(55)51-41(37)56/h1-8,11-14,27-28,37,45-46H,9-10,15-26H2,(H,47,53)(H,48,54)(H2,49,50,59)(H,51,55,56)/b12-11+
InChIKeyJUZIVYWOYIGLKC-VAWYXSNFSA-N
XLogP3.02
TPSA256.85 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.93
LogP ≤ 53.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide with MolForge

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Related Compounds

(E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide
CID 171106499
2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid
CID 171566931
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 139402582
2-(2,6-dioxopiperidin-3-yl)-5-[2-(2-propoxyethoxy)ethylamino]isoindole-1,3-dione
CID 155177661
(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate
CID 156811854
tert-butyl N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659290
(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166681221
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-enamide
CID 121448709
tert-butyl 4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 154659236
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decyl carbamate
CID 175555570
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl carbamate
CID 175555564
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide?
The IUPAC name of (E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide (CID 174318575) is (E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide.
What is the SMILES notation for (E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide?
The canonical SMILES for (E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide is O=C(/C=C/C(=O)Nc1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1)NCCOCCOCCOCCOCCOCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of (E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide?
The InChIKey is JUZIVYWOYIGLKC-VAWYXSNFSA-N. The full InChI is InChI=1S/C44H50N8O12/c53-38(11-12-39(54)48-30-1-3-31(4-2-30)49-44(59)50-33-6-8-36-29(27-33)13-14-46-36)47-16-18-61-20-22-63-24-26-64-25-23-62-21-19-60-17-15-45-32-5-7-34-35(28-32)43(58)52(42(34)57)37-9-10-40(55)51-41(37)56/h1-8,11-14,27-28,37,45-46H,9-10,15-26H2,(H,47,53)(H,48,54)(H2,49,50,59)(H,51,55,56)/b12-11+.
What are the key properties of (E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide?
(E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide has a molecular weight of 882.93 g/mol, XLogP of 3.02, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide is sourced from PubChem (CID 174318575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).