ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate

C20H28N4O8 — CID 121382507

IUPACethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NCCC1NC(=O)C(CCNC(=O)/C=C/C(=O)OCC)NC1=O
InChIInChI=1S/C20H28N4O8/c1-3-31-17(27)7-5-15(25)21-11-9-13-19(29)24-14(20(30)23-13)10-12-22-16(26)6-8-18(28)32-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,25)(H,22,26)(H,23,30)(H,24,29)/b7-5+,8-6+
InChIKeyBFCSLZDLHDWRCJ-KQQUZDAGSA-N
MW452.46 g/mol
LogP-1.78
Rot. Bonds12

About ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate

ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate (PubChem CID 121382507) has the molecular formula C20H28N4O8 and a molecular weight of 452.46 g/mol. Its IUPAC name is ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate
PubChem CID121382507
Molecular FormulaC20H28N4O8
Molecular Weight452.46 g/mol
Exact Mass452.19
IUPAC Nameethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NCCC1NC(=O)C(CCNC(=O)/C=C/C(=O)OCC)NC1=O
InChIInChI=1S/C20H28N4O8/c1-3-31-17(27)7-5-15(25)21-11-9-13-19(29)24-14(20(30)23-13)10-12-22-16(26)6-8-18(28)32-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,25)(H,22,26)(H,23,30)(H,24,29)/b7-5+,8-6+
InChIKeyBFCSLZDLHDWRCJ-KQQUZDAGSA-N
XLogP-1.78
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate
CID 67252333
ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670344
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate
CID 3319039
ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate
CID 59127515
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
CID 11793380
1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate
CID 129058726
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
(E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid
CID 160746646
ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate
CID 163486572
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate (CID 121382507) is ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NCCC1NC(=O)C(CCNC(=O)/C=C/C(=O)OCC)NC1=O.
What is the InChIKey of ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate?
The InChIKey is BFCSLZDLHDWRCJ-KQQUZDAGSA-N. The full InChI is InChI=1S/C20H28N4O8/c1-3-31-17(27)7-5-15(25)21-11-9-13-19(29)24-14(20(30)23-13)10-12-22-16(26)6-8-18(28)32-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,25)(H,22,26)(H,23,30)(H,24,29)/b7-5+,8-6+.
What are the key properties of ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate has a molecular weight of 452.46 g/mol, XLogP of -1.78, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 121382507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).