6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide

C21H34N4O5 — CID 20719178

IUPAC6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
SMILESCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H34N4O5/c1-22-17(26)9-4-2-6-14-23-18(27)10-5-3-7-15-24-19(28)11-8-16-25-20(29)12-13-21(25)30/h12-13H,2-11,14-16H2,1H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyUPHQCTJNXAWGDM-UHFFFAOYSA-N
MW422.53 g/mol
LogP0.79
Rot. Bonds16

About 6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide

6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide (PubChem CID 20719178) has the molecular formula C21H34N4O5 and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide.

Molecular Properties

Compound Name6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
PubChem CID20719178
Molecular FormulaC21H34N4O5
Molecular Weight422.53 g/mol
Exact Mass422.25
IUPAC Name6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
SMILESCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H34N4O5/c1-22-17(26)9-4-2-6-14-23-18(27)10-5-3-7-15-24-19(28)11-8-16-25-20(29)12-13-21(25)30/h12-13H,2-11,14-16H2,1H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyUPHQCTJNXAWGDM-UHFFFAOYSA-N
XLogP0.79
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 50.79
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

6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid
CID 71468255
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
6-(2,5-dioxopyrrol-1-yl)-N-(5-methylheptyl)hexanamide
CID 145076872
4-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)butanamide
CID 121327484
5-(2,5-dioxopyrrol-1-yl)-N-ethylpentanamide;ethane
CID 145076729
6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 166090102
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide
CID 176889453
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen
CID 145076573
N-[4-(2,5-dioxopyrrol-1-yl)butyl]-4-(4-methylphenyl)butanamide
CID 58473665

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide?
The IUPAC name of 6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide (CID 20719178) is 6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide.
What is the SMILES notation for 6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide?
The canonical SMILES for 6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide is CNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide?
The InChIKey is UPHQCTJNXAWGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O5/c1-22-17(26)9-4-2-6-14-23-18(27)10-5-3-7-15-24-19(28)11-8-16-25-20(29)12-13-21(25)30/h12-13H,2-11,14-16H2,1H3,(H,22,26)(H,23,27)(H,24,28).
What are the key properties of 6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide?
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide has a molecular weight of 422.53 g/mol, XLogP of 0.79, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide is sourced from PubChem (CID 20719178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).