(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate

C28H41IN4O14 — CID 159060893

IUPAC(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCC.CC.CI.COC(=O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O.O=C(O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H14N2O7.C11H12N2O7.2C2H6.CH3I/c1-20-11(18)5-2-8(15)13-7-6-12(19)21-14-9(16)3-4-10(14)17;14-7(1-4-10(17)18)12-6-5-11(19)20-13-8(15)2-3-9(13)16;3*1-2/h2,5H,3-4,6-7H2,1H3,(H,13,15);1,4H,2-3,5-6H2,(H,12,14)(H,17,18);2*1-2H3;1H3/b5-2-;4-1-;;;
InChIKeyJYLLJASXBJRILM-BVTLHMHBSA-N
MW784.55 g/mol
LogP0.67
Rot. Bonds12

About (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate

(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 159060893) has the molecular formula C28H41IN4O14 and a molecular weight of 784.55 g/mol. Its IUPAC name is (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
PubChem CID159060893
Molecular FormulaC28H41IN4O14
Molecular Weight784.55 g/mol
Exact Mass784.17
IUPAC Name(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCC.CC.CI.COC(=O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O.O=C(O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H14N2O7.C11H12N2O7.2C2H6.CH3I/c1-20-11(18)5-2-8(15)13-7-6-12(19)21-14-9(16)3-4-10(14)17;14-7(1-4-10(17)18)12-6-5-11(19)20-13-8(15)2-3-9(13)16;3*1-2/h2,5H,3-4,6-7H2,1H3,(H,13,15);1,4H,2-3,5-6H2,(H,12,14)(H,17,18);2*1-2H3;1H3/b5-2-;4-1-;;;
InChIKeyJYLLJASXBJRILM-BVTLHMHBSA-N
XLogP0.67
TPSA249.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.55
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate 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

Bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate
CID 157086655
(Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;methanol
CID 158761526
(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;iodomethane
CID 159410022
(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane
CID 159725285

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
The IUPAC name of (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 159060893) is (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate is CC.CC.CI.COC(=O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O.O=C(O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
The InChIKey is JYLLJASXBJRILM-BVTLHMHBSA-N. The full InChI is InChI=1S/C12H14N2O7.C11H12N2O7.2C2H6.CH3I/c1-20-11(18)5-2-8(15)13-7-6-12(19)21-14-9(16)3-4-10(14)17;14-7(1-4-10(17)18)12-6-5-11(19)20-13-8(15)2-3-9(13)16;3*1-2/h2,5H,3-4,6-7H2,1H3,(H,13,15);1,4H,2-3,5-6H2,(H,12,14)(H,17,18);2*1-2H3;1H3/b5-2-;4-1-;;;.
What are the key properties of (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 784.55 g/mol, XLogP of 0.67, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;iodomethane;methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 159060893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).