2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane

C23H42N4O4 — CID 142928631

IUPAC2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane
SMILESCC.CCCCCCNC(=O)CCCCNC(=O)C(N)CCCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H36N4O4.C2H6/c1-2-3-4-7-14-23-18(26)11-5-8-15-24-21(29)17(22)10-6-9-16-25-19(27)12-13-20(25)28;1-2/h12-13,17H,2-11,14-16,22H2,1H3,(H,23,26)(H,24,29);1-2H3
InChIKeyAFTRKPGXQBHIMD-UHFFFAOYSA-N
MW438.61 g/mol
LogP2.42
Rot. Bonds16

About 2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane

2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane (PubChem CID 142928631) has the molecular formula C23H42N4O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane.

Molecular Properties

Compound Name2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane
PubChem CID142928631
Molecular FormulaC23H42N4O4
Molecular Weight438.61 g/mol
Exact Mass438.32
IUPAC Name2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane
SMILESCC.CCCCCCNC(=O)CCCCNC(=O)C(N)CCCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H36N4O4.C2H6/c1-2-3-4-7-14-23-18(26)11-5-8-15-24-21(29)17(22)10-6-9-16-25-19(27)12-13-20(25)28;1-2/h12-13,17H,2-11,14-16,22H2,1H3,(H,23,26)(H,24,29);1-2H3
InChIKeyAFTRKPGXQBHIMD-UHFFFAOYSA-N
XLogP2.42
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide
CID 142928624
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
6-(2,5-dioxopyrrol-1-yl)-N-(5-methylheptyl)hexanamide
CID 145076872
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 159397437
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide
CID 70965533
5-(2,5-dioxopyrrol-1-yl)-N-ethylpentanamide;ethane
CID 145076729
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
2-amino-N-hexylhexanamide
CID 60852762

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane?
The IUPAC name of 2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane (CID 142928631) is 2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane.
What is the SMILES notation for 2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane?
The canonical SMILES for 2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane is CC.CCCCCCNC(=O)CCCCNC(=O)C(N)CCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane?
The InChIKey is AFTRKPGXQBHIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4.C2H6/c1-2-3-4-7-14-23-18(26)11-5-8-15-24-21(29)17(22)10-6-9-16-25-19(27)12-13-20(25)28;1-2/h12-13,17H,2-11,14-16,22H2,1H3,(H,23,26)(H,24,29);1-2H3.
What are the key properties of 2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane?
2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane has a molecular weight of 438.61 g/mol, XLogP of 2.42, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane is sourced from PubChem (CID 142928631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).