N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane

C20H30N2O6 — CID 157450019

IUPACN-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane
SMILESC.C#CCCC(=O)NCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H26N2O6.CH4/c1-2-3-6-17(23)20-10-13-27-15-14-26-12-4-5-16(22)9-11-21-18(24)7-8-19(21)25;/h1,7-8H,3-6,9-15H2,(H,20,23);1H4
InChIKeyBSROEESDJUSLKU-UHFFFAOYSA-N
MW394.47 g/mol
LogP0.85
Rot. Bonds15

About N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane

N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane (PubChem CID 157450019) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane.

Molecular Properties

Compound NameN-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane
PubChem CID157450019
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC NameN-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane
SMILESC.C#CCCC(=O)NCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H26N2O6.CH4/c1-2-3-6-17(23)20-10-13-27-15-14-26-12-4-5-16(22)9-11-21-18(24)7-8-19(21)25;/h1,7-8H,3-6,9-15H2,(H,20,23);1H4
InChIKeyBSROEESDJUSLKU-UHFFFAOYSA-N
XLogP0.85
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid
CID 167632097
N-[2-[2-(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxymethyl]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane
CID 160949515
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 122551869
N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 147804335
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 51341049
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide
CID 71242767
3-(2,5-dioxopyrrol-1-yl)-N-[3-(2-methoxyethoxy)propyl]propanamide;methane
CID 172871711
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 135174898
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide
CID 172937368
2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate
CID 134600059
N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-sulfanylpropanamide
CID 146614306

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane?
The IUPAC name of N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane (CID 157450019) is N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane.
What is the SMILES notation for N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane?
The canonical SMILES for N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane is C.C#CCCC(=O)NCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane?
The InChIKey is BSROEESDJUSLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6.CH4/c1-2-3-6-17(23)20-10-13-27-15-14-26-12-4-5-16(22)9-11-21-18(24)7-8-19(21)25;/h1,7-8H,3-6,9-15H2,(H,20,23);1H4.
What are the key properties of N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane?
N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane has a molecular weight of 394.47 g/mol, XLogP of 0.85, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethyl]pent-4-ynamide;methane is sourced from PubChem (CID 157450019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).