(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

C34H53IN4O14 — CID 159725285

IUPAC(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
SMILESCC.CC.CI.COC(=O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.O=C(O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C15H20N2O7.C14H18N2O7.2C2H6.CH3I/c1-23-14(21)9-6-11(18)16-10-4-2-3-5-15(22)24-17-12(19)7-8-13(17)20;17-10(5-8-13(20)21)15-9-3-1-2-4-14(22)23-16-11(18)6-7-12(16)19;3*1-2/h6,9H,2-5,7-8,10H2,1H3,(H,16,18);5,8H,1-4,6-7,9H2,(H,15,17)(H,20,21);2*1-2H3;1H3/b9-6-;8-5-;;;
InChIKeyNAOACLNPXYVBKA-IVNRYIEOSA-N
MW868.72 g/mol
LogP3.01
Rot. Bonds18

About (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

(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 (PubChem CID 159725285) has the molecular formula C34H53IN4O14 and a molecular weight of 868.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159725285
Molecular FormulaC34H53IN4O14
Molecular Weight868.72 g/mol
Exact Mass868.26
IUPAC Name(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
SMILESCC.CC.CI.COC(=O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.O=C(O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C15H20N2O7.C14H18N2O7.2C2H6.CH3I/c1-23-14(21)9-6-11(18)16-10-4-2-3-5-15(22)24-17-12(19)7-8-13(17)20;17-10(5-8-13(20)21)15-9-3-1-2-4-14(22)23-16-11(18)6-7-12(16)19;3*1-2/h6,9H,2-5,7-8,10H2,1H3,(H,16,18);5,8H,1-4,6-7,9H2,(H,15,17)(H,20,21);2*1-2H3;1H3/b9-6-;8-5-;;;
InChIKeyNAOACLNPXYVBKA-IVNRYIEOSA-N
XLogP3.01
TPSA249.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.72
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.CC.CI.COC(=O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.O=C(O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (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?
The InChIKey is NAOACLNPXYVBKA-IVNRYIEOSA-N. The full InChI is InChI=1S/C15H20N2O7.C14H18N2O7.2C2H6.CH3I/c1-23-14(21)9-6-11(18)16-10-4-2-3-5-15(22)24-17-12(19)7-8-13(17)20;17-10(5-8-13(20)21)15-9-3-1-2-4-14(22)23-16-11(18)6-7-12(16)19;3*1-2/h6,9H,2-5,7-8,10H2,1H3,(H,16,18);5,8H,1-4,6-7,9H2,(H,15,17)(H,20,21);2*1-2H3;1H3/b9-6-;8-5-;;;.
What are the key properties of (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?
(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 has a molecular weight of 868.72 g/mol, XLogP of 3.01, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159725285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).