(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

C30H41IN4O14 — CID 159410022

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;iodomethane
SMILESCI.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.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;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);1H3/b9-6-;8-5-;
InChIKeyLOLRNTAGVQMCRQ-KHMKJQPUSA-N
MW808.58 g/mol
LogP0.96
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;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;iodomethane (PubChem CID 159410022) has the molecular formula C30H41IN4O14 and a molecular weight of 808.58 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;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;iodomethane
PubChem CID159410022
Molecular FormulaC30H41IN4O14
Molecular Weight808.58 g/mol
Exact Mass808.17
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;iodomethane
SMILESCI.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.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;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);1H3/b9-6-;8-5-;
InChIKeyLOLRNTAGVQMCRQ-KHMKJQPUSA-N
XLogP0.96
TPSA249.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.58
LogP ≤ 50.96
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'}

Analyze (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 with MolForge

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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;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;iodomethane (CID 159410022) 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;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;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;iodomethane is 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;iodomethane?
The InChIKey is LOLRNTAGVQMCRQ-KHMKJQPUSA-N. The full InChI is InChI=1S/C15H20N2O7.C14H18N2O7.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;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);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;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;iodomethane has a molecular weight of 808.58 g/mol, XLogP of 0.96, 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;iodomethane is sourced from PubChem (CID 159410022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).