(E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid

C22H31N3O7 — CID 160746646

IUPAC(E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid
SMILESCC(=O)/C=C/C(=O)CCCCCC1NC(=O)C(CCCCNC(=O)/C=C/C(=O)O)NC1=O
InChIInChI=1S/C22H31N3O7/c1-15(26)10-11-16(27)7-3-2-4-8-17-21(31)25-18(22(32)24-17)9-5-6-14-23-19(28)12-13-20(29)30/h10-13,17-18H,2-9,14H2,1H3,(H,23,28)(H,24,32)(H,25,31)(H,29,30)/b11-10+,13-12+
InChIKeyRWGRYSPSAXUAFP-AQASXUMVSA-N
MW449.50 g/mol
LogP0.56
Rot. Bonds15

About (E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid

(E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid (PubChem CID 160746646) has the molecular formula C22H31N3O7 and a molecular weight of 449.50 g/mol. Its IUPAC name is (E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid
PubChem CID160746646
Molecular FormulaC22H31N3O7
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Name(E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid
SMILESCC(=O)/C=C/C(=O)CCCCCC1NC(=O)C(CCCCNC(=O)/C=C/C(=O)O)NC1=O
InChIInChI=1S/C22H31N3O7/c1-15(26)10-11-16(27)7-3-2-4-8-17-21(31)25-18(22(32)24-17)9-5-6-14-23-19(28)12-13-20(29)30/h10-13,17-18H,2-9,14H2,1H3,(H,23,28)(H,24,32)(H,25,31)(H,29,30)/b11-10+,13-12+
InChIKeyRWGRYSPSAXUAFP-AQASXUMVSA-N
XLogP0.56
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide
CID 91306722
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610
(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
N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide
CID 121016149
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
(Z)-N-[4-[5-[(Z)-4-amino-5,8-dioxooct-6-enyl]-3,6-dioxopiperazin-2-yl]butyl]-4-oxobut-2-enamide
CID 72944881

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid (CID 160746646) is (E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid is CC(=O)/C=C/C(=O)CCCCCC1NC(=O)C(CCCCNC(=O)/C=C/C(=O)O)NC1=O.
What is the InChIKey of (E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid?
The InChIKey is RWGRYSPSAXUAFP-AQASXUMVSA-N. The full InChI is InChI=1S/C22H31N3O7/c1-15(26)10-11-16(27)7-3-2-4-8-17-21(31)25-18(22(32)24-17)9-5-6-14-23-19(28)12-13-20(29)30/h10-13,17-18H,2-9,14H2,1H3,(H,23,28)(H,24,32)(H,25,31)(H,29,30)/b11-10+,13-12+.
What are the key properties of (E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid?
(E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid has a molecular weight of 449.50 g/mol, XLogP of 0.56, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 160746646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).