(Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide

C20H28N4O6 — CID 72944881

IUPAC(Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide
SMILESNC(CCCC1NC(=O)C(CCCCNC(=O)/C=C\C=O)NC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C20H28N4O6/c21-14(17(27)9-4-12-25)6-3-8-16-20(30)23-15(19(29)24-16)7-1-2-11-22-18(28)10-5-13-26/h4-5,9-10,12-16H,1-3,6-8,11,21H2,(H,22,28)(H,23,30)(H,24,29)/b9-4-,10-5-
InChIKeyXUHIYTSOMFHUHK-AVWDGMTFSA-N
MW420.47 g/mol
LogP-1.17
Rot. Bonds14

About (Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide

(Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide (PubChem CID 72944881) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is (Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide
PubChem CID72944881
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Name(Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide
SMILESNC(CCCC1NC(=O)C(CCCCNC(=O)/C=C\C=O)NC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C20H28N4O6/c21-14(17(27)9-4-12-25)6-3-8-16-20(30)23-15(19(29)24-16)7-1-2-11-22-18(28)10-5-13-26/h4-5,9-10,12-16H,1-3,6-8,11,21H2,(H,22,28)(H,23,30)(H,24,29)/b9-4-,10-5-
InChIKeyXUHIYTSOMFHUHK-AVWDGMTFSA-N
XLogP-1.17
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide
CID 91306722
(E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid
CID 160746646
N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide
CID 121016149
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
(Z)-N-(2-aminoethyl)-4-oxobut-2-enamide
CID 88954023
2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide
CID 177167010
(E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide
CID 38354665
2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 25178769
[5-[3-[(2S,5S)-5-[3-[(5-hydroxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propylamino]-3-methyl-5-oxopent-3-enyl] acetate
CID 139589450
2-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]acetamide
CID 171116500
benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide?
The IUPAC name of (Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide (CID 72944881) is (Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide.
What is the SMILES notation for (Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide?
The canonical SMILES for (Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide is NC(CCCC1NC(=O)C(CCCCNC(=O)/C=C\C=O)NC1=O)C(=O)/C=C\C=O.
What is the InChIKey of (Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide?
The InChIKey is XUHIYTSOMFHUHK-AVWDGMTFSA-N. The full InChI is InChI=1S/C20H28N4O6/c21-14(17(27)9-4-12-25)6-3-8-16-20(30)23-15(19(29)24-16)7-1-2-11-22-18(28)10-5-13-26/h4-5,9-10,12-16H,1-3,6-8,11,21H2,(H,22,28)(H,23,30)(H,24,29)/b9-4-,10-5-.
What are the key properties of (Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide?
(Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide has a molecular weight of 420.47 g/mol, XLogP of -1.17, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide is sourced from PubChem (CID 72944881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).