N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide

C30H44N6O14 — CID 59002806

IUPACN',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide
SMILESO=C(CCC(=O)N(CC(=O)NCCOCCOCCN1C(=O)C=CC1=O)CC(=O)NCCOCCOCCN1C(=O)C=CC1=O)NCCOO
InChIInChI=1S/C30H44N6O14/c37-23(31-9-14-50-45)1-2-26(40)34(21-24(38)32-7-12-46-17-19-48-15-10-35-27(41)3-4-28(35)42)22-25(39)33-8-13-47-18-20-49-16-11-36-29(43)5-6-30(36)44/h3-6,45H,1-2,7-22H2,(H,31,37)(H,32,38)(H,33,39)
InChIKeyQUMBZKKTORVYDC-UHFFFAOYSA-N
MW712.71 g/mol
LogP-3.65
Rot. Bonds28

About N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide

N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide (PubChem CID 59002806) has the molecular formula C30H44N6O14 and a molecular weight of 712.71 g/mol. Its IUPAC name is N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide.

Molecular Properties

Compound NameN',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide
PubChem CID59002806
Molecular FormulaC30H44N6O14
Molecular Weight712.71 g/mol
Exact Mass712.29
IUPAC NameN',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide
SMILESO=C(CCC(=O)N(CC(=O)NCCOCCOCCN1C(=O)C=CC1=O)CC(=O)NCCOCCOCCN1C(=O)C=CC1=O)NCCOO
InChIInChI=1S/C30H44N6O14/c37-23(31-9-14-50-45)1-2-26(40)34(21-24(38)32-7-12-46-17-19-48-15-10-35-27(41)3-4-28(35)42)22-25(39)33-8-13-47-18-20-49-16-11-36-29(43)5-6-30(36)44/h3-6,45H,1-2,7-22H2,(H,31,37)(H,32,38)(H,33,39)
InChIKeyQUMBZKKTORVYDC-UHFFFAOYSA-N
XLogP-3.65
TPSA248.75 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.71
LogP ≤ 5-3.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide?
The IUPAC name of N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide (CID 59002806) is N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide.
What is the SMILES notation for N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide?
The canonical SMILES for N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide is O=C(CCC(=O)N(CC(=O)NCCOCCOCCN1C(=O)C=CC1=O)CC(=O)NCCOCCOCCN1C(=O)C=CC1=O)NCCOO.
What is the InChIKey of N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide?
The InChIKey is QUMBZKKTORVYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O14/c37-23(31-9-14-50-45)1-2-26(40)34(21-24(38)32-7-12-46-17-19-48-15-10-35-27(41)3-4-28(35)42)22-25(39)33-8-13-47-18-20-49-16-11-36-29(43)5-6-30(36)44/h3-6,45H,1-2,7-22H2,(H,31,37)(H,32,38)(H,33,39).
What are the key properties of N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide?
N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide has a molecular weight of 712.71 g/mol, XLogP of -3.65, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide is sourced from PubChem (CID 59002806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).